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 1p51_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNKGELVDAV AEKASVTKKQ ADAVLTAALE TIIEAVSSGD KVTLVGFGSF DATA SEQUENCE ESRERKAREG RNPKTNEKME IPATRVPAFS AGKLFREKVA PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 N N 3.258 121.963 118.700 0.009 0.000 2.478 2 N HA 0.421 5.161 4.740 -0.000 0.000 0.275 2 N C 0.342 175.853 175.510 0.002 0.000 1.221 2 N CA -0.764 52.289 53.050 0.006 0.000 0.979 2 N CB 0.811 39.300 38.487 0.003 0.000 1.202 2 N HN 0.688 nan 8.380 nan 0.000 0.564 3 K N -0.572 119.827 120.400 -0.002 0.000 2.020 3 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 3 K C 1.833 178.428 176.600 -0.009 0.000 1.050 3 K CA 1.951 58.233 56.287 -0.008 0.000 0.929 3 K CB -0.991 31.503 32.500 -0.011 0.000 0.714 3 K HN 0.725 nan 8.250 nan 0.000 0.443 4 G N 0.730 109.525 108.800 -0.007 0.000 2.440 4 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 4 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 4 G C 1.180 176.076 174.900 -0.006 0.000 1.154 4 G CA 1.065 46.161 45.100 -0.007 0.000 0.767 4 G HN 0.464 nan 8.290 nan 0.000 0.552 5 E N -0.475 119.723 120.200 -0.004 0.000 2.150 5 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 5 E C 2.372 178.970 176.600 -0.004 0.000 0.985 5 E CA 0.477 56.875 56.400 -0.002 0.000 0.814 5 E CB -0.113 29.588 29.700 0.001 0.000 0.752 5 E HN 0.353 nan 8.360 nan 0.000 0.466 6 L N 0.636 121.856 121.223 -0.005 0.000 2.027 6 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 6 L C 2.194 179.055 176.870 -0.015 0.000 1.074 6 L CA 1.344 56.179 54.840 -0.009 0.000 0.745 6 L CB -0.420 41.633 42.059 -0.010 0.000 0.898 6 L HN -0.072 nan 8.230 nan 0.000 0.433 7 V N 0.397 120.301 119.914 -0.016 0.000 2.324 7 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 7 V C 2.343 178.427 176.094 -0.016 0.000 1.060 7 V CA 2.126 64.415 62.300 -0.018 0.000 1.042 7 V CB -0.892 30.921 31.823 -0.017 0.000 0.650 7 V HN 0.517 nan 8.190 nan 0.000 0.450 8 D N 0.412 120.805 120.400 -0.012 0.000 2.104 8 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 8 D C 2.208 178.502 176.300 -0.011 0.000 0.994 8 D CA 1.823 55.817 54.000 -0.010 0.000 0.830 8 D CB -0.330 40.466 40.800 -0.007 0.000 0.959 8 D HN 0.490 nan 8.370 nan 0.000 0.452 9 A N 0.666 123.480 122.820 -0.011 0.000 1.969 9 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 9 A C 2.541 180.116 177.584 -0.016 0.000 1.169 9 A CA 0.822 52.852 52.037 -0.011 0.000 0.635 9 A CB -0.496 18.499 19.000 -0.009 0.000 0.810 9 A HN 0.132 nan 8.150 nan 0.000 0.445 10 V N -0.209 119.693 119.914 -0.020 0.000 2.307 10 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 10 V C 3.041 179.122 176.094 -0.022 0.000 1.045 10 V CA 1.815 64.100 62.300 -0.026 0.000 1.024 10 V CB -1.159 30.645 31.823 -0.033 0.000 0.651 10 V HN 0.578 nan 8.190 nan 0.000 0.449 11 A N 0.145 122.954 122.820 -0.019 0.000 2.024 11 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 11 A C 2.172 179.748 177.584 -0.014 0.000 1.164 11 A CA 2.139 54.166 52.037 -0.016 0.000 0.643 11 A CB -0.437 18.555 19.000 -0.014 0.000 0.806 11 A HN 0.689 nan 8.150 nan 0.000 0.451 12 E N 0.115 120.307 120.200 -0.013 0.000 2.028 12 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 12 E C 1.959 178.552 176.600 -0.011 0.000 0.984 12 E CA 1.724 58.118 56.400 -0.011 0.000 0.800 12 E CB -0.211 29.483 29.700 -0.009 0.000 0.758 12 E HN 0.547 nan 8.360 nan 0.000 0.448 13 K N -0.300 120.092 120.400 -0.014 0.000 2.062 13 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 13 K C 2.017 178.608 176.600 -0.015 0.000 1.051 13 K CA 1.042 57.320 56.287 -0.015 0.000 0.941 13 K CB -0.084 32.405 32.500 -0.018 0.000 0.719 13 K HN 0.218 nan 8.250 nan 0.000 0.440 14 A N 0.566 123.375 122.820 -0.018 0.000 2.208 14 A HA 0.025 4.345 4.320 -0.000 0.000 0.209 14 A C 0.483 178.059 177.584 -0.014 0.000 1.161 14 A CA 0.407 52.433 52.037 -0.017 0.000 0.782 14 A CB -0.082 18.905 19.000 -0.021 0.000 0.816 14 A HN 0.185 nan 8.150 nan 0.000 0.477 15 S N -1.398 114.295 115.700 -0.012 0.000 3.706 15 S HA -0.132 4.338 4.470 -0.000 0.000 0.363 15 S C 0.108 174.702 174.600 -0.011 0.000 0.999 15 S CA 0.639 58.833 58.200 -0.010 0.000 1.143 15 S CB -2.718 60.477 63.200 -0.009 0.000 0.902 15 S HN 1.688 nan 8.310 nan 0.000 0.476 16 V N -2.722 117.185 119.914 -0.012 0.000 3.155 16 V HA 0.942 5.062 4.120 -0.000 0.000 0.313 16 V C 0.613 176.700 176.094 -0.012 0.000 1.162 16 V CA -0.458 61.835 62.300 -0.012 0.000 1.048 16 V CB 1.581 33.395 31.823 -0.014 0.000 1.092 16 V HN 0.373 nan 8.190 nan 0.000 0.447 17 T N -0.502 114.046 114.554 -0.011 0.000 2.868 17 T HA 0.286 4.636 4.350 -0.000 0.000 0.292 17 T C 0.908 175.601 174.700 -0.012 0.000 1.028 17 T CA 0.260 62.354 62.100 -0.011 0.000 1.059 17 T CB 0.899 69.761 68.868 -0.010 0.000 0.991 17 T HN 0.832 nan 8.240 nan 0.000 0.531 18 K N 1.290 121.683 120.400 -0.011 0.000 2.147 18 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 18 K C 2.288 178.880 176.600 -0.013 0.000 1.049 18 K CA 1.139 57.419 56.287 -0.012 0.000 0.936 18 K CB -0.029 32.465 32.500 -0.010 0.000 0.722 18 K HN 0.517 nan 8.250 nan 0.000 0.446 19 K N 1.040 121.433 120.400 -0.012 0.000 2.097 19 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 19 K C 2.204 178.796 176.600 -0.015 0.000 1.050 19 K CA 1.375 57.654 56.287 -0.013 0.000 0.938 19 K CB 0.124 32.617 32.500 -0.011 0.000 0.718 19 K HN 0.112 nan 8.250 nan 0.000 0.442 20 Q N -0.266 119.525 119.800 -0.015 0.000 2.123 20 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 20 Q C 1.804 177.792 176.000 -0.020 0.000 0.966 20 Q CA 1.310 57.103 55.803 -0.016 0.000 0.845 20 Q CB -0.051 28.678 28.738 -0.015 0.000 0.907 20 Q HN 0.368 nan 8.270 nan 0.000 0.439 21 A N 0.853 123.660 122.820 -0.020 0.000 1.902 21 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 21 A C 1.914 179.482 177.584 -0.027 0.000 1.181 21 A CA 1.730 53.752 52.037 -0.024 0.000 0.623 21 A CB -0.758 18.229 19.000 -0.023 0.000 0.818 21 A HN 0.595 nan 8.150 nan 0.000 0.443 22 D N -0.052 120.334 120.400 -0.023 0.000 2.097 22 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 22 D C 2.174 178.459 176.300 -0.026 0.000 0.984 22 D CA 1.327 55.312 54.000 -0.024 0.000 0.826 22 D CB -0.058 40.731 40.800 -0.019 0.000 0.973 22 D HN 0.319 nan 8.370 nan 0.000 0.460 23 A N 0.632 123.438 122.820 -0.023 0.000 1.908 23 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 23 A C 2.587 180.154 177.584 -0.028 0.000 1.181 23 A CA 1.448 53.471 52.037 -0.023 0.000 0.627 23 A CB -0.799 18.189 19.000 -0.019 0.000 0.818 23 A HN 0.238 nan 8.150 nan 0.000 0.445 24 V N -0.476 119.420 119.914 -0.030 0.000 2.307 24 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 24 V C 2.486 178.553 176.094 -0.044 0.000 1.045 24 V CA 1.875 64.154 62.300 -0.035 0.000 1.024 24 V CB -0.735 31.067 31.823 -0.034 0.000 0.651 24 V HN 0.593 nan 8.190 nan 0.000 0.449 25 L N -0.032 121.163 121.223 -0.047 0.000 2.042 25 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 25 L C 2.466 179.302 176.870 -0.057 0.000 1.076 25 L CA 2.525 57.331 54.840 -0.057 0.000 0.749 25 L CB -0.887 41.141 42.059 -0.052 0.000 0.893 25 L HN 0.362 nan 8.230 nan 0.000 0.432 26 T N -0.124 114.403 114.554 -0.045 0.000 2.652 26 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 26 T C 1.909 176.581 174.700 -0.047 0.000 1.039 26 T CA 1.551 63.625 62.100 -0.043 0.000 1.153 26 T CB -0.671 68.177 68.868 -0.032 0.000 0.863 26 T HN 0.540 nan 8.240 nan 0.000 0.428 27 A N 1.490 124.284 122.820 -0.042 0.000 1.908 27 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 27 A C 2.655 180.208 177.584 -0.052 0.000 1.181 27 A CA 1.992 54.005 52.037 -0.041 0.000 0.627 27 A CB -1.186 17.794 19.000 -0.033 0.000 0.818 27 A HN 0.522 nan 8.150 nan 0.000 0.445 28 A N -0.151 122.632 122.820 -0.061 0.000 1.865 28 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 28 A C 2.170 179.691 177.584 -0.106 0.000 1.191 28 A CA 1.627 53.617 52.037 -0.078 0.000 0.623 28 A CB -0.681 18.267 19.000 -0.086 0.000 0.826 28 A HN 0.487 nan 8.150 nan 0.000 0.444 29 L N -1.041 120.118 121.223 -0.108 0.000 2.141 29 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 29 L C 2.559 179.361 176.870 -0.113 0.000 1.094 29 L CA 1.451 56.212 54.840 -0.131 0.000 0.763 29 L CB -0.548 41.449 42.059 -0.103 0.000 0.908 29 L HN 0.471 nan 8.230 nan 0.000 0.437 30 E N -0.399 119.754 120.200 -0.079 0.000 2.072 30 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 30 E C 2.131 178.695 176.600 -0.059 0.000 0.982 30 E CA 1.624 57.988 56.400 -0.061 0.000 0.803 30 E CB 0.005 29.679 29.700 -0.044 0.000 0.755 30 E HN 0.409 nan 8.360 nan 0.000 0.453 31 T N 1.354 115.872 114.554 -0.060 0.000 2.746 31 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 31 T C 1.965 176.629 174.700 -0.061 0.000 1.039 31 T CA 0.852 62.923 62.100 -0.049 0.000 1.142 31 T CB -0.197 68.647 68.868 -0.040 0.000 0.866 31 T HN 0.088 nan 8.240 nan 0.000 0.444 32 I N 0.700 121.207 120.570 -0.106 0.000 2.151 32 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 32 I C 2.277 178.323 176.117 -0.117 0.000 1.080 32 I CA 1.443 62.650 61.300 -0.156 0.000 1.339 32 I CB -0.423 37.365 38.000 -0.353 0.000 1.039 32 I HN 0.216 nan 8.210 nan 0.000 0.409 33 I N 0.294 120.798 120.570 -0.110 0.000 2.127 33 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 33 I C 2.589 178.689 176.117 -0.028 0.000 1.075 33 I CA 1.450 62.713 61.300 -0.062 0.000 1.334 33 I CB -0.557 37.410 38.000 -0.055 0.000 1.040 33 I HN 0.265 nan 8.210 nan 0.000 0.405 34 E N 1.052 121.235 120.200 -0.028 0.000 2.070 34 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 34 E C 2.343 178.942 176.600 -0.002 0.000 1.004 34 E CA 1.681 58.074 56.400 -0.013 0.000 0.805 34 E CB -0.321 29.371 29.700 -0.014 0.000 0.744 34 E HN 0.564 nan 8.360 nan 0.000 0.451 35 A N 1.301 124.120 122.820 -0.002 0.000 1.877 35 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 35 A C 2.638 180.240 177.584 0.031 0.000 1.186 35 A CA 1.571 53.617 52.037 0.016 0.000 0.620 35 A CB -0.790 18.222 19.000 0.021 0.000 0.822 35 A HN 0.126 nan 8.150 nan 0.000 0.443 36 V N -0.017 119.919 119.914 0.037 0.000 2.407 36 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 36 V C 2.731 178.851 176.094 0.043 0.000 1.055 36 V CA 2.304 64.640 62.300 0.060 0.000 1.049 36 V CB -0.913 30.958 31.823 0.080 0.000 0.662 36 V HN 0.543 nan 8.190 nan 0.000 0.455 37 S N 0.853 116.569 115.700 0.027 0.000 2.382 37 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 37 S C 1.910 176.522 174.600 0.020 0.000 1.027 37 S CA 1.574 59.787 58.200 0.021 0.000 0.991 37 S CB -0.287 62.920 63.200 0.011 0.000 0.823 37 S HN 0.810 nan 8.310 nan 0.000 0.469 38 S N 0.235 115.947 115.700 0.019 0.000 2.634 38 S HA 0.442 4.912 4.470 -0.000 0.000 0.221 38 S C 1.158 175.771 174.600 0.022 0.000 0.952 38 S CA 0.328 58.538 58.200 0.017 0.000 0.930 38 S CB 0.066 63.274 63.200 0.014 0.000 0.780 38 S HN 0.702 nan 8.310 nan 0.000 0.498 39 G N 0.817 109.634 108.800 0.028 0.000 2.149 39 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 39 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 39 G C -0.464 174.457 174.900 0.035 0.000 1.018 39 G CA 0.027 45.145 45.100 0.030 0.000 0.728 39 G HN 0.624 nan 8.290 nan 0.000 0.508 40 D N 0.054 120.479 120.400 0.041 0.000 2.192 40 D HA 0.526 5.166 4.640 -0.000 0.000 0.246 40 D C 0.215 176.556 176.300 0.069 0.000 1.042 40 D CA -0.586 53.442 54.000 0.047 0.000 0.847 40 D CB 1.010 41.834 40.800 0.041 0.000 1.186 40 D HN 0.216 nan 8.370 nan 0.000 0.461 41 K N 2.293 122.736 120.400 0.071 0.000 2.234 41 K HA 0.397 4.717 4.320 -0.000 0.000 0.282 41 K C -1.095 175.578 176.600 0.122 0.000 1.039 41 K CA -0.639 55.706 56.287 0.096 0.000 0.928 41 K CB 0.879 33.420 32.500 0.068 0.000 1.039 41 K HN 0.178 nan 8.250 nan 0.000 0.470 42 V N 4.469 124.501 119.914 0.196 0.000 2.311 42 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 42 V C -0.426 175.835 176.094 0.279 0.000 1.022 42 V CA -0.649 61.795 62.300 0.242 0.000 0.830 42 V CB 1.168 33.167 31.823 0.293 0.000 1.012 42 V HN 0.817 nan 8.190 nan 0.000 0.452 43 T N 7.178 121.840 114.554 0.179 0.000 2.767 43 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 43 T C -0.270 174.533 174.700 0.170 0.000 0.973 43 T CA -0.216 61.969 62.100 0.141 0.000 0.996 43 T CB 0.694 69.606 68.868 0.075 0.000 0.927 43 T HN 0.375 nan 8.240 nan 0.000 0.456 44 L N 4.110 125.463 121.223 0.216 0.000 2.377 44 L HA 0.440 4.779 4.340 -0.000 0.000 0.270 44 L C 0.361 177.354 176.870 0.205 0.000 0.991 44 L CA -1.337 53.643 54.840 0.233 0.000 0.851 44 L CB 1.430 43.698 42.059 0.348 0.000 1.218 44 L HN 0.477 nan 8.230 nan 0.000 0.420 45 V N 0.467 120.461 119.914 0.132 0.000 2.694 45 V HA 0.448 4.567 4.120 -0.000 0.000 0.306 45 V C 1.252 177.423 176.094 0.127 0.000 1.054 45 V CA 0.767 63.127 62.300 0.100 0.000 1.161 45 V CB 0.276 32.138 31.823 0.066 0.000 0.916 45 V HN 1.059 nan 8.190 nan 0.000 0.490 46 G N 3.144 112.008 108.800 0.107 0.000 2.990 46 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.225 46 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.225 46 G C 0.447 175.458 174.900 0.186 0.000 1.304 46 G CA 1.011 46.183 45.100 0.119 0.000 0.816 46 G HN 1.129 nan 8.290 nan 0.000 0.528 47 F N 2.304 122.311 119.950 0.094 0.000 2.012 47 F HA 0.444 4.971 4.527 -0.000 0.000 0.289 47 F C 1.717 177.686 175.800 0.281 0.000 1.185 47 F CA 3.245 61.353 58.000 0.181 0.000 1.149 47 F CB -0.174 38.929 39.000 0.172 0.000 0.994 47 F HN 1.037 nan 8.300 nan 0.000 0.481 48 G N -1.143 107.790 108.800 0.221 0.000 2.321 48 G HA2 0.409 4.369 3.960 -0.000 0.000 0.296 48 G HA3 0.409 4.369 3.960 -0.000 0.000 0.296 48 G C -1.837 172.987 174.900 -0.126 0.000 1.287 48 G CA -0.265 44.724 45.100 -0.186 0.000 0.846 48 G HN 0.684 nan 8.290 nan 0.000 0.508 49 S N -1.013 114.390 115.700 -0.494 0.000 2.536 49 S HA 0.864 5.334 4.470 -0.000 0.000 0.298 49 S C -1.326 173.044 174.600 -0.384 0.000 1.083 49 S CA -0.739 57.304 58.200 -0.262 0.000 0.995 49 S CB 1.721 64.828 63.200 -0.154 0.000 1.058 49 S HN 0.683 nan 8.310 nan 0.000 0.488 50 F N 1.269 121.331 119.950 0.186 0.000 2.495 50 F HA 0.716 5.243 4.527 -0.000 0.000 0.327 50 F C 0.407 176.271 175.800 0.108 0.000 1.103 50 F CA -0.433 57.690 58.000 0.205 0.000 0.949 50 F CB 1.991 41.131 39.000 0.232 0.000 1.142 50 F HN 0.934 nan 8.300 nan 0.000 0.457 51 E N 0.215 120.566 120.200 0.250 0.000 2.423 51 E HA 0.591 4.941 4.350 -0.000 0.000 0.280 51 E C -1.716 174.959 176.600 0.126 0.000 1.030 51 E CA -1.026 55.463 56.400 0.149 0.000 0.812 51 E CB 1.826 31.574 29.700 0.080 0.000 1.313 51 E HN 0.385 nan 8.360 nan 0.000 0.456 52 S N 0.046 115.799 115.700 0.088 0.000 2.616 52 S HA 0.527 4.997 4.470 -0.000 0.000 0.277 52 S C -0.519 174.110 174.600 0.048 0.000 1.234 52 S CA -0.683 57.558 58.200 0.067 0.000 1.028 52 S CB 0.764 63.996 63.200 0.054 0.000 0.988 52 S HN 0.343 nan 8.310 nan 0.000 0.522 53 R N 1.464 121.989 120.500 0.041 0.000 2.502 53 R HA 0.269 4.609 4.340 -0.000 0.000 0.300 53 R C -1.039 175.275 176.300 0.023 0.000 0.984 53 R CA -0.731 55.386 56.100 0.027 0.000 0.882 53 R CB 1.357 31.671 30.300 0.023 0.000 1.180 53 R HN 0.511 nan 8.270 nan 0.000 0.444 54 E N 2.607 122.817 120.200 0.018 0.000 2.376 54 E HA 0.060 4.410 4.350 -0.000 0.000 0.266 54 E C -0.469 176.138 176.600 0.012 0.000 1.009 54 E CA 0.270 56.679 56.400 0.014 0.000 0.902 54 E CB 1.043 30.750 29.700 0.012 0.000 0.972 54 E HN 0.298 nan 8.360 nan 0.000 0.439 55 R N 2.864 123.371 120.500 0.012 0.000 2.439 55 R HA 0.215 4.555 4.340 -0.000 0.000 0.310 55 R C -0.216 176.089 176.300 0.008 0.000 0.955 55 R CA -0.590 55.515 56.100 0.009 0.000 0.853 55 R CB 1.024 31.331 30.300 0.011 0.000 1.171 55 R HN 0.293 nan 8.270 nan 0.000 0.449 56 K N 1.610 122.013 120.400 0.006 0.000 2.180 56 K HA 0.255 4.575 4.320 -0.000 0.000 0.251 56 K C -0.098 176.505 176.600 0.005 0.000 1.014 56 K CA -0.269 56.021 56.287 0.005 0.000 0.913 56 K CB 0.643 33.145 32.500 0.003 0.000 1.008 56 K HN 0.568 nan 8.250 nan 0.000 0.490 57 A N 2.124 124.946 122.820 0.004 0.000 2.477 57 A HA 0.136 4.456 4.320 -0.000 0.000 0.246 57 A C 0.031 177.616 177.584 0.003 0.000 1.078 57 A CA 0.050 52.089 52.037 0.004 0.000 0.770 57 A CB -0.059 18.943 19.000 0.004 0.000 1.011 57 A HN 0.849 nan 8.150 nan 0.000 0.494 58 R N 1.618 122.120 120.500 0.003 0.000 2.855 58 R HA 0.644 4.984 4.340 -0.000 0.000 0.266 58 R C -0.879 175.423 176.300 0.002 0.000 1.034 58 R CA -0.882 55.220 56.100 0.003 0.000 0.944 58 R CB 1.166 31.468 30.300 0.003 0.000 1.219 58 R HN 0.612 nan 8.270 nan 0.000 0.474 59 E N -0.404 119.797 120.200 0.002 0.000 2.354 59 E HA 0.412 4.762 4.350 -0.000 0.000 0.269 59 E C -0.497 176.104 176.600 0.002 0.000 1.036 59 E CA -0.029 56.372 56.400 0.002 0.000 0.876 59 E CB 1.501 31.202 29.700 0.001 0.000 1.009 59 E HN 0.676 nan 8.360 nan 0.000 0.416 60 G N 2.162 110.963 108.800 0.002 0.000 2.788 60 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 60 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 60 G C -1.428 173.473 174.900 0.002 0.000 1.392 60 G CA -0.686 44.415 45.100 0.002 0.000 0.810 60 G HN 0.426 nan 8.290 nan 0.000 0.508 61 R N 0.404 120.905 120.500 0.002 0.000 2.533 61 R HA 0.248 4.588 4.340 -0.000 0.000 0.288 61 R C -0.993 175.308 176.300 0.002 0.000 1.039 61 R CA -0.808 55.293 56.100 0.002 0.000 0.909 61 R CB 1.421 31.721 30.300 0.001 0.000 1.195 61 R HN 0.537 nan 8.270 nan 0.000 0.438 62 N N 5.691 124.392 118.700 0.002 0.000 2.417 62 N HA -0.017 4.723 4.740 -0.000 0.000 0.272 62 N C -1.604 173.907 175.510 0.002 0.000 1.304 62 N CA -0.905 52.147 53.050 0.002 0.000 0.906 62 N CB 1.199 39.688 38.487 0.002 0.000 1.135 62 N HN 0.448 nan 8.380 nan 0.000 0.483 63 P HA -0.138 nan 4.420 nan 0.000 0.219 63 P C 0.596 177.897 177.300 0.002 0.000 1.146 63 P CA 1.269 64.370 63.100 0.002 0.000 0.808 63 P CB 0.540 32.241 31.700 0.002 0.000 0.779 64 K N -0.673 119.728 120.400 0.002 0.000 2.214 64 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 64 K C 2.116 178.717 176.600 0.001 0.000 1.049 64 K CA 1.732 58.020 56.287 0.002 0.000 0.978 64 K CB -1.245 31.256 32.500 0.002 0.000 0.842 64 K HN 0.252 nan 8.250 nan 0.000 0.474 65 T N -1.120 113.435 114.554 0.001 0.000 3.081 65 T HA -0.018 4.332 4.350 -0.000 0.000 0.255 65 T C 0.935 175.635 174.700 0.001 0.000 1.113 65 T CA 0.822 62.922 62.100 0.001 0.000 1.082 65 T CB -0.173 68.696 68.868 0.001 0.000 0.939 65 T HN 0.236 nan 8.240 nan 0.000 0.506 66 N N 0.571 119.272 118.700 0.001 0.000 2.900 66 N HA -0.217 4.523 4.740 -0.000 0.000 0.240 66 N C -0.370 175.141 175.510 0.001 0.000 0.953 66 N CA 1.291 54.341 53.050 0.001 0.000 0.950 66 N CB -1.653 36.835 38.487 0.001 0.000 1.102 66 N HN 0.820 nan 8.380 nan 0.000 0.593 67 E N 0.710 120.911 120.200 0.001 0.000 2.338 67 E HA 0.094 4.444 4.350 -0.000 0.000 0.272 67 E C -0.062 176.539 176.600 0.001 0.000 1.029 67 E CA -0.517 55.884 56.400 0.001 0.000 0.872 67 E CB 0.541 30.241 29.700 0.001 0.000 1.015 67 E HN 0.174 nan 8.360 nan 0.000 0.417 68 K N 3.744 124.144 120.400 0.001 0.000 2.412 68 K HA 0.117 4.437 4.320 -0.000 0.000 0.281 68 K C -0.789 175.812 176.600 0.001 0.000 1.027 68 K CA 0.318 56.606 56.287 0.001 0.000 0.989 68 K CB 0.275 32.775 32.500 0.001 0.000 0.935 68 K HN 0.409 nan 8.250 nan 0.000 0.475 69 M N 0.661 120.262 119.600 0.002 0.000 2.575 69 M HA 0.457 4.937 4.480 -0.000 0.000 0.284 69 M C -1.021 175.280 176.300 0.002 0.000 1.253 69 M CA -0.634 54.667 55.300 0.002 0.000 0.861 69 M CB 1.917 34.518 32.600 0.002 0.000 1.733 69 M HN 0.458 nan 8.290 nan 0.000 0.462 70 E N 1.632 121.833 120.200 0.002 0.000 2.109 70 E HA 0.518 4.868 4.350 -0.000 0.000 0.278 70 E C -1.297 175.304 176.600 0.003 0.000 0.954 70 E CA -0.578 55.824 56.400 0.003 0.000 0.779 70 E CB 0.809 30.511 29.700 0.002 0.000 1.093 70 E HN 0.768 nan 8.360 nan 0.000 0.401 71 I N 7.778 128.350 120.570 0.003 0.000 2.505 71 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 71 I C -1.789 174.331 176.117 0.005 0.000 1.104 71 I CA -1.691 59.611 61.300 0.004 0.000 1.387 71 I CB 0.237 38.240 38.000 0.005 0.000 1.404 71 I HN 0.383 nan 8.210 nan 0.000 0.528 72 P HA 0.116 nan 4.420 nan 0.000 0.272 72 P C -0.481 176.822 177.300 0.006 0.000 1.240 72 P CA -0.476 62.627 63.100 0.005 0.000 0.791 72 P CB 0.616 32.319 31.700 0.005 0.000 0.978 73 A N 1.051 123.874 122.820 0.006 0.000 2.511 73 A HA 0.429 4.749 4.320 -0.000 0.000 0.242 73 A C 0.592 178.181 177.584 0.008 0.000 1.069 73 A CA 0.765 52.806 52.037 0.007 0.000 0.763 73 A CB -0.678 18.326 19.000 0.006 0.000 1.001 73 A HN 0.629 nan 8.150 nan 0.000 0.498 74 T N 0.780 115.340 114.554 0.010 0.000 2.754 74 T HA 0.664 5.014 4.350 -0.000 0.000 0.296 74 T C -1.150 173.559 174.700 0.015 0.000 1.205 74 T CA -0.805 61.302 62.100 0.012 0.000 1.009 74 T CB 0.956 69.831 68.868 0.012 0.000 1.368 74 T HN 0.905 nan 8.240 nan 0.000 0.509 75 R N 0.801 121.312 120.500 0.018 0.000 2.534 75 R HA 0.802 5.141 4.340 -0.000 0.000 0.301 75 R C -0.744 175.573 176.300 0.027 0.000 0.961 75 R CA -0.958 55.156 56.100 0.022 0.000 0.871 75 R CB 1.526 31.840 30.300 0.023 0.000 1.170 75 R HN 0.473 nan 8.270 nan 0.000 0.446 76 V N -0.849 119.085 119.914 0.033 0.000 2.715 76 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 76 V C -2.640 173.489 176.094 0.059 0.000 1.054 76 V CA -3.090 59.235 62.300 0.041 0.000 0.928 76 V CB 1.637 33.482 31.823 0.037 0.000 1.007 76 V HN 0.630 nan 8.190 nan 0.000 0.437 77 P HA 0.554 nan 4.420 nan 0.000 0.271 77 P C -0.557 176.822 177.300 0.133 0.000 1.216 77 P CA 0.288 63.454 63.100 0.111 0.000 0.776 77 P CB 0.948 32.715 31.700 0.111 0.000 0.881 78 A N 2.528 125.452 122.820 0.172 0.000 2.515 78 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 78 A C -1.802 175.923 177.584 0.234 0.000 1.094 78 A CA -0.475 51.657 52.037 0.157 0.000 0.718 78 A CB 1.190 20.238 19.000 0.080 0.000 1.307 78 A HN 0.443 nan 8.150 nan 0.000 0.408 79 F N 0.949 120.878 119.950 -0.035 0.000 2.561 79 F HA 0.654 5.181 4.527 0.000 0.000 0.313 79 F C -0.504 175.167 175.800 -0.214 0.000 1.126 79 F CA -0.230 57.659 58.000 -0.185 0.000 0.918 79 F CB 2.276 41.165 39.000 -0.186 0.000 1.199 79 F HN 0.412 nan 8.300 nan 0.000 0.444 80 S N 4.377 119.459 115.700 -1.030 0.000 2.454 80 S HA 0.800 5.270 4.470 -0.000 0.000 0.306 80 S C -0.391 173.369 174.600 -1.401 0.000 1.100 80 S CA -0.601 57.062 58.200 -0.894 0.000 1.087 80 S CB 1.443 64.347 63.200 -0.493 0.000 1.019 80 S HN 0.877 nan 8.310 nan 0.000 0.480 81 A N 2.730 124.967 122.820 -0.971 0.000 2.366 81 A HA 0.660 4.980 4.320 -0.000 0.000 0.272 81 A C 0.820 178.173 177.584 -0.387 0.000 1.135 81 A CA -0.345 51.265 52.037 -0.711 0.000 0.804 81 A CB -0.094 18.599 19.000 -0.511 0.000 1.064 81 A HN 0.875 nan 8.150 nan 0.000 0.499 82 G N 0.409 109.076 108.800 -0.222 0.000 2.599 82 G HA2 0.295 4.255 3.960 -0.000 0.000 0.264 82 G HA3 0.295 4.255 3.960 -0.000 0.000 0.264 82 G C 0.893 175.783 174.900 -0.015 0.000 1.200 82 G CA -0.361 44.686 45.100 -0.087 0.000 0.896 82 G HN 0.828 nan 8.290 nan 0.000 0.536 83 K N -0.196 120.199 120.400 -0.008 0.000 2.063 83 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 83 K C 2.408 179.036 176.600 0.046 0.000 1.048 83 K CA 1.291 57.581 56.287 0.006 0.000 0.928 83 K CB -0.206 32.295 32.500 0.001 0.000 0.713 83 K HN 0.355 nan 8.250 nan 0.000 0.442 84 L N 0.682 121.946 121.223 0.069 0.000 2.056 84 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 84 L C 2.141 179.097 176.870 0.143 0.000 1.078 84 L CA 1.527 56.417 54.840 0.083 0.000 0.749 84 L CB -0.747 41.355 42.059 0.071 0.000 0.901 84 L HN 0.098 nan 8.230 nan 0.000 0.433 85 F N 0.930 120.873 119.950 -0.012 0.000 2.095 85 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 85 F C 2.611 178.393 175.800 -0.030 0.000 1.104 85 F CA 1.671 59.654 58.000 -0.027 0.000 1.232 85 F CB -0.510 38.424 39.000 -0.111 0.000 0.987 85 F HN 0.115 nan 8.300 nan 0.000 0.475 86 R N -0.099 120.498 120.500 0.161 0.000 2.189 86 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 86 R C 1.891 178.224 176.300 0.055 0.000 1.092 86 R CA 1.355 57.474 56.100 0.032 0.000 0.989 86 R CB -0.322 29.956 30.300 -0.037 0.000 0.876 86 R HN 0.442 nan 8.270 nan 0.000 0.457 87 E N -0.050 120.196 120.200 0.077 0.000 2.276 87 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 87 E C 1.623 178.263 176.600 0.067 0.000 0.983 87 E CA 0.149 56.582 56.400 0.055 0.000 0.861 87 E CB 0.378 30.103 29.700 0.041 0.000 0.817 87 E HN 0.076 nan 8.360 nan 0.000 0.485 88 K N 0.596 121.056 120.400 0.100 0.000 2.155 88 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 88 K C 2.080 178.743 176.600 0.106 0.000 1.052 88 K CA 0.636 56.978 56.287 0.093 0.000 0.948 88 K CB -0.083 32.470 32.500 0.087 0.000 0.728 88 K HN 0.038 nan 8.250 nan 0.000 0.448 89 V N 0.753 120.753 119.914 0.143 0.000 2.488 89 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 89 V C 0.943 177.070 176.094 0.056 0.000 1.046 89 V CA 1.290 63.656 62.300 0.109 0.000 1.053 89 V CB -0.210 31.674 31.823 0.102 0.000 0.679 89 V HN 0.241 nan 8.190 nan 0.000 0.458 90 A N 0.603 123.449 122.820 0.044 0.000 2.745 90 A HA 0.668 4.988 4.320 -0.000 0.000 0.301 90 A C -2.983 174.615 177.584 0.022 0.000 1.188 90 A CA -1.173 50.878 52.037 0.023 0.000 0.746 90 A CB 0.587 19.591 19.000 0.007 0.000 1.207 90 A HN 0.202 nan 8.150 nan 0.000 0.432 91 P HA 0.386 nan 4.420 nan 0.000 0.271 91 P C -2.021 175.287 177.300 0.012 0.000 1.220 91 P CA -0.409 62.703 63.100 0.020 0.000 0.768 91 P CB 0.130 31.842 31.700 0.020 0.000 0.848 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.103 63.100 0.006 0.000 0.800 92 P CB 0.000 31.703 31.700 0.004 0.000 0.726