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 1p78_1_B 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 0.020 0.000 1.302 2 N N 2.253 120.958 118.700 0.008 0.000 2.545 2 N HA 0.483 5.223 4.740 0.000 0.000 0.289 2 N C -0.022 175.488 175.510 -0.001 0.000 1.279 2 N CA -0.939 52.114 53.050 0.004 0.000 0.824 2 N CB 1.111 39.599 38.487 0.003 0.000 1.395 2 N HN 0.717 nan 8.380 nan 0.000 0.526 3 K N -0.297 120.100 120.400 -0.005 0.000 2.015 3 K HA -0.204 4.116 4.320 0.000 0.000 0.216 3 K C 1.794 178.386 176.600 -0.013 0.000 1.052 3 K CA 2.266 58.545 56.287 -0.013 0.000 0.937 3 K CB -1.045 31.445 32.500 -0.016 0.000 0.719 3 K HN 0.725 nan 8.250 nan 0.000 0.446 4 G N 0.603 109.397 108.800 -0.010 0.000 2.476 4 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 4 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 4 G C 1.221 176.116 174.900 -0.008 0.000 1.164 4 G CA 1.285 46.379 45.100 -0.009 0.000 0.768 4 G HN 0.488 nan 8.290 nan 0.000 0.560 5 E N -0.490 119.707 120.200 -0.005 0.000 2.106 5 E HA -0.047 4.303 4.350 0.000 0.000 0.192 5 E C 2.374 178.971 176.600 -0.006 0.000 0.984 5 E CA 0.571 56.969 56.400 -0.004 0.000 0.806 5 E CB -0.158 29.542 29.700 0.001 0.000 0.750 5 E HN 0.338 nan 8.360 nan 0.000 0.458 6 L N 0.514 121.733 121.223 -0.008 0.000 2.046 6 L HA -0.171 4.169 4.340 0.000 0.000 0.208 6 L C 2.144 179.002 176.870 -0.019 0.000 1.077 6 L CA 1.362 56.194 54.840 -0.013 0.000 0.747 6 L CB -0.328 41.722 42.059 -0.015 0.000 0.896 6 L HN -0.035 nan 8.230 nan 0.000 0.432 7 V N 0.095 119.998 119.914 -0.019 0.000 2.255 7 V HA -0.342 3.778 4.120 0.000 0.000 0.247 7 V C 2.324 178.408 176.094 -0.017 0.000 1.051 7 V CA 2.111 64.399 62.300 -0.020 0.000 1.018 7 V CB -0.874 30.938 31.823 -0.018 0.000 0.641 7 V HN 0.465 nan 8.190 nan 0.000 0.445 8 D N 0.491 120.883 120.400 -0.013 0.000 2.116 8 D HA -0.173 4.467 4.640 0.000 0.000 0.193 8 D C 2.187 178.480 176.300 -0.011 0.000 0.998 8 D CA 1.848 55.842 54.000 -0.010 0.000 0.836 8 D CB -0.534 40.262 40.800 -0.008 0.000 0.951 8 D HN 0.457 nan 8.370 nan 0.000 0.449 9 A N 0.395 123.209 122.820 -0.011 0.000 1.933 9 A HA -0.118 4.202 4.320 0.000 0.000 0.218 9 A C 2.506 180.081 177.584 -0.015 0.000 1.175 9 A CA 1.203 53.233 52.037 -0.011 0.000 0.628 9 A CB -0.652 18.343 19.000 -0.010 0.000 0.814 9 A HN 0.160 nan 8.150 nan 0.000 0.444 10 V N -0.188 119.714 119.914 -0.020 0.000 2.358 10 V HA -0.204 3.916 4.120 0.000 0.000 0.246 10 V C 3.054 179.135 176.094 -0.022 0.000 1.047 10 V CA 1.699 63.984 62.300 -0.025 0.000 1.035 10 V CB -1.239 30.564 31.823 -0.033 0.000 0.658 10 V HN 0.605 nan 8.190 nan 0.000 0.452 11 A N -0.262 122.546 122.820 -0.019 0.000 1.958 11 A HA -0.295 4.025 4.320 0.000 0.000 0.221 11 A C 2.172 179.748 177.584 -0.014 0.000 1.178 11 A CA 2.250 54.277 52.037 -0.016 0.000 0.642 11 A CB -0.425 18.567 19.000 -0.014 0.000 0.816 11 A HN 0.670 nan 8.150 nan 0.000 0.453 12 E N -0.424 119.768 120.200 -0.013 0.000 2.016 12 E HA -0.139 4.211 4.350 0.000 0.000 0.190 12 E C 2.113 178.706 176.600 -0.011 0.000 0.985 12 E CA 1.097 57.491 56.400 -0.011 0.000 0.802 12 E CB -0.222 29.472 29.700 -0.009 0.000 0.762 12 E HN 0.573 nan 8.360 nan 0.000 0.448 13 K N 0.587 120.979 120.400 -0.013 0.000 2.044 13 K HA -0.162 4.158 4.320 0.000 0.000 0.210 13 K C 1.992 178.584 176.600 -0.014 0.000 1.049 13 K CA 1.499 57.778 56.287 -0.014 0.000 0.927 13 K CB -0.126 32.364 32.500 -0.017 0.000 0.713 13 K HN 0.052 nan 8.250 nan 0.000 0.443 14 A N 0.188 122.998 122.820 -0.016 0.000 2.195 14 A HA 0.108 4.428 4.320 0.000 0.000 0.210 14 A C 0.185 177.761 177.584 -0.014 0.000 1.165 14 A CA 0.052 52.079 52.037 -0.016 0.000 0.806 14 A CB 0.319 19.307 19.000 -0.021 0.000 0.847 14 A HN 0.139 nan 8.150 nan 0.000 0.482 15 S N -1.087 114.605 115.700 -0.013 0.000 3.877 15 S HA -0.084 4.386 4.470 0.000 0.000 0.520 15 S C -0.095 174.499 174.600 -0.012 0.000 0.778 15 S CA 0.436 58.630 58.200 -0.011 0.000 1.362 15 S CB -2.359 60.836 63.200 -0.009 0.000 0.850 15 S HN 1.834 nan 8.310 nan 0.000 0.695 16 V N -1.485 118.422 119.914 -0.013 0.000 3.149 16 V HA 0.967 5.087 4.120 0.000 0.000 0.310 16 V C 0.450 176.537 176.094 -0.012 0.000 1.353 16 V CA -0.391 61.901 62.300 -0.013 0.000 1.040 16 V CB 1.478 33.291 31.823 -0.015 0.000 1.136 16 V HN 0.542 nan 8.190 nan 0.000 0.477 17 T N -0.756 113.791 114.554 -0.012 0.000 2.927 17 T HA 0.464 4.814 4.350 0.000 0.000 0.281 17 T C 0.643 175.335 174.700 -0.013 0.000 0.998 17 T CA -0.526 61.567 62.100 -0.011 0.000 1.019 17 T CB 1.658 70.520 68.868 -0.010 0.000 1.061 17 T HN 0.726 nan 8.240 nan 0.000 0.518 18 K N 0.297 120.690 120.400 -0.012 0.000 2.103 18 K HA -0.049 4.271 4.320 0.000 0.000 0.204 18 K C 2.279 178.871 176.600 -0.013 0.000 1.052 18 K CA 0.842 57.121 56.287 -0.012 0.000 0.945 18 K CB -0.058 32.436 32.500 -0.011 0.000 0.722 18 K HN 0.553 nan 8.250 nan 0.000 0.443 19 K N 1.586 121.978 120.400 -0.012 0.000 2.097 19 K HA -0.210 4.110 4.320 0.000 0.000 0.205 19 K C 2.099 178.690 176.600 -0.014 0.000 1.050 19 K CA 1.309 57.589 56.287 -0.013 0.000 0.938 19 K CB 0.131 32.624 32.500 -0.011 0.000 0.718 19 K HN 0.092 nan 8.250 nan 0.000 0.442 20 Q N 0.256 120.048 119.800 -0.014 0.000 1.916 20 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 20 Q C 2.033 178.021 176.000 -0.019 0.000 0.983 20 Q CA 1.876 57.670 55.803 -0.016 0.000 0.846 20 Q CB -0.331 28.398 28.738 -0.015 0.000 0.909 20 Q HN 0.391 nan 8.270 nan 0.000 0.427 21 A N 1.385 124.193 122.820 -0.020 0.000 1.915 21 A HA -0.340 3.980 4.320 0.000 0.000 0.220 21 A C 1.960 179.528 177.584 -0.027 0.000 1.198 21 A CA 2.208 54.230 52.037 -0.025 0.000 0.647 21 A CB -1.375 17.611 19.000 -0.024 0.000 0.825 21 A HN 0.763 nan 8.150 nan 0.000 0.456 22 D N -0.065 120.320 120.400 -0.024 0.000 2.103 22 D HA -0.176 4.464 4.640 0.000 0.000 0.190 22 D C 2.162 178.445 176.300 -0.027 0.000 0.997 22 D CA 2.003 55.988 54.000 -0.025 0.000 0.833 22 D CB -0.323 40.465 40.800 -0.021 0.000 0.961 22 D HN 0.361 nan 8.370 nan 0.000 0.447 23 A N 0.507 123.312 122.820 -0.024 0.000 1.948 23 A HA -0.157 4.163 4.320 0.000 0.000 0.220 23 A C 2.706 180.273 177.584 -0.029 0.000 1.177 23 A CA 2.002 54.025 52.037 -0.024 0.000 0.636 23 A CB -0.825 18.163 19.000 -0.020 0.000 0.815 23 A HN 0.279 nan 8.150 nan 0.000 0.449 24 V N -0.407 119.489 119.914 -0.030 0.000 2.244 24 V HA -0.226 3.894 4.120 0.000 0.000 0.244 24 V C 2.452 178.520 176.094 -0.044 0.000 1.042 24 V CA 1.885 64.164 62.300 -0.035 0.000 1.006 24 V CB -0.954 30.848 31.823 -0.034 0.000 0.641 24 V HN 0.602 nan 8.190 nan 0.000 0.446 25 L N 0.067 121.261 121.223 -0.047 0.000 2.043 25 L HA -0.207 4.133 4.340 0.000 0.000 0.212 25 L C 2.425 179.259 176.870 -0.060 0.000 1.075 25 L CA 2.633 57.438 54.840 -0.059 0.000 0.752 25 L CB -1.021 41.005 42.059 -0.055 0.000 0.891 25 L HN 0.375 nan 8.230 nan 0.000 0.432 26 T N -0.052 114.473 114.554 -0.049 0.000 2.622 26 T HA -0.243 4.107 4.350 0.000 0.000 0.266 26 T C 1.917 176.587 174.700 -0.051 0.000 1.047 26 T CA 1.786 63.858 62.100 -0.047 0.000 1.159 26 T CB -0.737 68.109 68.868 -0.036 0.000 0.863 26 T HN 0.601 nan 8.240 nan 0.000 0.422 27 A N 1.709 124.502 122.820 -0.044 0.000 1.881 27 A HA -0.135 4.185 4.320 0.000 0.000 0.219 27 A C 2.659 180.211 177.584 -0.053 0.000 1.215 27 A CA 2.650 54.661 52.037 -0.042 0.000 0.648 27 A CB -1.413 17.566 19.000 -0.035 0.000 0.832 27 A HN 0.580 nan 8.150 nan 0.000 0.455 28 A N -0.805 121.978 122.820 -0.062 0.000 1.940 28 A HA -0.060 4.260 4.320 0.000 0.000 0.219 28 A C 2.196 179.717 177.584 -0.105 0.000 1.176 28 A CA 1.661 53.651 52.037 -0.078 0.000 0.631 28 A CB -0.571 18.378 19.000 -0.086 0.000 0.814 28 A HN 0.522 nan 8.150 nan 0.000 0.446 29 L N -1.002 120.157 121.223 -0.106 0.000 2.109 29 L HA -0.138 4.202 4.340 0.000 0.000 0.207 29 L C 2.554 179.354 176.870 -0.117 0.000 1.086 29 L CA 1.311 56.072 54.840 -0.133 0.000 0.760 29 L CB -0.616 41.377 42.059 -0.111 0.000 0.910 29 L HN 0.479 nan 8.230 nan 0.000 0.437 30 E N -0.265 119.886 120.200 -0.082 0.000 2.072 30 E HA -0.155 4.195 4.350 0.000 0.000 0.191 30 E C 2.087 178.650 176.600 -0.062 0.000 0.985 30 E CA 1.701 58.063 56.400 -0.063 0.000 0.801 30 E CB -0.160 29.513 29.700 -0.046 0.000 0.750 30 E HN 0.428 nan 8.360 nan 0.000 0.452 31 T N 1.716 116.233 114.554 -0.062 0.000 2.708 31 T HA -0.116 4.234 4.350 0.000 0.000 0.266 31 T C 2.051 176.713 174.700 -0.064 0.000 1.037 31 T CA 0.854 62.924 62.100 -0.051 0.000 1.146 31 T CB -0.222 68.620 68.868 -0.044 0.000 0.865 31 T HN 0.085 nan 8.240 nan 0.000 0.435 32 I N 0.730 121.236 120.570 -0.107 0.000 2.118 32 I HA -0.191 3.979 4.170 0.000 0.000 0.241 32 I C 2.341 178.384 176.117 -0.123 0.000 1.070 32 I CA 1.476 62.685 61.300 -0.152 0.000 1.327 32 I CB -0.426 37.373 38.000 -0.336 0.000 1.034 32 I HN 0.215 nan 8.210 nan 0.000 0.405 33 I N 0.254 120.749 120.570 -0.125 0.000 2.127 33 I HA -0.286 3.884 4.170 0.000 0.000 0.241 33 I C 2.626 178.721 176.117 -0.037 0.000 1.075 33 I CA 1.331 62.584 61.300 -0.078 0.000 1.334 33 I CB -0.513 37.445 38.000 -0.070 0.000 1.040 33 I HN 0.269 nan 8.210 nan 0.000 0.405 34 E N 0.927 121.107 120.200 -0.035 0.000 2.085 34 E HA -0.237 4.113 4.350 0.000 0.000 0.194 34 E C 2.272 178.869 176.600 -0.005 0.000 0.994 34 E CA 1.608 57.998 56.400 -0.017 0.000 0.801 34 E CB -0.351 29.338 29.700 -0.019 0.000 0.743 34 E HN 0.537 nan 8.360 nan 0.000 0.453 35 A N 0.952 123.769 122.820 -0.006 0.000 1.855 35 A HA -0.128 4.192 4.320 0.000 0.000 0.215 35 A C 2.666 180.266 177.584 0.027 0.000 1.191 35 A CA 1.528 53.572 52.037 0.012 0.000 0.613 35 A CB -0.820 18.190 19.000 0.016 0.000 0.829 35 A HN 0.133 nan 8.150 nan 0.000 0.442 36 V N 0.170 120.103 119.914 0.033 0.000 2.287 36 V HA -0.270 3.850 4.120 0.000 0.000 0.248 36 V C 2.840 178.961 176.094 0.045 0.000 1.053 36 V CA 2.427 64.763 62.300 0.060 0.000 1.027 36 V CB -0.923 30.950 31.823 0.083 0.000 0.646 36 V HN 0.584 nan 8.190 nan 0.000 0.447 37 S N 0.994 116.711 115.700 0.028 0.000 2.359 37 S HA -0.226 4.244 4.470 0.000 0.000 0.223 37 S C 1.981 176.594 174.600 0.021 0.000 1.039 37 S CA 1.941 60.154 58.200 0.022 0.000 1.042 37 S CB -0.516 62.691 63.200 0.011 0.000 0.915 37 S HN 0.826 nan 8.310 nan 0.000 0.439 38 S N 0.458 116.169 115.700 0.018 0.000 2.603 38 S HA 0.309 4.779 4.470 0.000 0.000 0.229 38 S C 1.371 175.984 174.600 0.021 0.000 0.972 38 S CA 0.648 58.858 58.200 0.017 0.000 0.935 38 S CB -0.305 62.903 63.200 0.013 0.000 0.769 38 S HN 0.913 nan 8.310 nan 0.000 0.536 39 G N 0.708 109.525 108.800 0.028 0.000 2.141 39 G HA2 -0.212 3.748 3.960 0.000 0.000 0.231 39 G HA3 -0.212 3.748 3.960 0.000 0.000 0.231 39 G C -0.391 174.531 174.900 0.037 0.000 0.984 39 G CA -0.017 45.102 45.100 0.032 0.000 0.660 39 G HN 0.568 nan 8.290 nan 0.000 0.525 40 D N 0.815 121.240 120.400 0.040 0.000 2.313 40 D HA 0.358 4.998 4.640 0.000 0.000 0.239 40 D C 0.524 176.865 176.300 0.068 0.000 1.142 40 D CA -0.277 53.751 54.000 0.046 0.000 0.847 40 D CB 0.662 41.485 40.800 0.039 0.000 1.082 40 D HN 0.291 nan 8.370 nan 0.000 0.480 41 K N 3.325 123.768 120.400 0.072 0.000 2.378 41 K HA 0.169 4.489 4.320 0.000 0.000 0.288 41 K C -0.803 175.871 176.600 0.122 0.000 1.057 41 K CA -0.438 55.908 56.287 0.099 0.000 0.971 41 K CB 0.462 33.007 32.500 0.076 0.000 0.975 41 K HN 0.178 nan 8.250 nan 0.000 0.475 42 V N 4.796 124.822 119.914 0.186 0.000 2.385 42 V HA 0.128 4.248 4.120 0.000 0.000 0.269 42 V C -0.170 176.081 176.094 0.261 0.000 1.043 42 V CA -0.397 62.030 62.300 0.212 0.000 0.906 42 V CB 1.231 33.190 31.823 0.225 0.000 0.995 42 V HN 0.776 nan 8.190 nan 0.000 0.467 43 T N 7.007 121.671 114.554 0.184 0.000 2.842 43 T HA 0.533 4.883 4.350 0.000 0.000 0.308 43 T C -0.289 174.516 174.700 0.175 0.000 1.041 43 T CA -0.315 61.885 62.100 0.167 0.000 0.964 43 T CB 0.420 69.347 68.868 0.098 0.000 0.972 43 T HN 0.370 nan 8.240 nan 0.000 0.460 44 L N 3.286 124.658 121.223 0.248 0.000 2.257 44 L HA 0.441 4.781 4.340 0.000 0.000 0.290 44 L C 0.348 177.347 176.870 0.215 0.000 1.044 44 L CA -1.210 53.767 54.840 0.229 0.000 0.810 44 L CB 0.824 43.053 42.059 0.283 0.000 1.193 44 L HN 0.322 nan 8.230 nan 0.000 0.425 45 V N 3.026 123.024 119.914 0.139 0.000 2.584 45 V HA 0.046 4.166 4.120 0.000 0.000 0.303 45 V C 1.397 177.575 176.094 0.140 0.000 1.035 45 V CA 1.066 63.434 62.300 0.113 0.000 1.172 45 V CB 0.271 32.138 31.823 0.073 0.000 0.896 45 V HN 1.138 nan 8.190 nan 0.000 0.486 46 G N 3.331 112.211 108.800 0.133 0.000 2.221 46 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 46 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 46 G C -0.012 175.041 174.900 0.255 0.000 1.041 46 G CA 0.879 46.065 45.100 0.143 0.000 0.807 46 G HN 1.013 nan 8.290 nan 0.000 0.502 47 F N -1.008 119.002 119.950 0.100 0.000 1.769 47 F HA 0.493 5.020 4.527 0.000 0.000 0.246 47 F C 1.127 177.084 175.800 0.263 0.000 1.187 47 F CA 1.973 60.081 58.000 0.180 0.000 1.306 47 F CB 0.338 39.446 39.000 0.180 0.000 1.792 47 F HN 1.060 nan 8.300 nan 0.000 0.401 48 G N 0.342 109.300 108.800 0.263 0.000 2.359 48 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 48 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 48 G C -1.754 173.197 174.900 0.085 0.000 1.300 48 G CA -0.222 44.838 45.100 -0.067 0.000 0.888 48 G HN 0.819 nan 8.290 nan 0.000 0.541 49 S N -1.087 114.497 115.700 -0.194 0.000 2.568 49 S HA 0.873 5.343 4.470 0.000 0.000 0.293 49 S C -1.220 173.311 174.600 -0.115 0.000 1.089 49 S CA -0.810 57.382 58.200 -0.013 0.000 0.945 49 S CB 1.988 65.180 63.200 -0.012 0.000 1.077 49 S HN 0.765 nan 8.310 nan 0.000 0.485 50 F N 1.112 121.205 119.950 0.239 0.000 2.469 50 F HA 0.697 5.224 4.527 -0.000 0.000 0.332 50 F C 0.514 176.387 175.800 0.122 0.000 1.103 50 F CA -0.400 57.734 58.000 0.224 0.000 0.979 50 F CB 1.960 41.092 39.000 0.219 0.000 1.137 50 F HN 0.929 nan 8.300 nan 0.000 0.463 51 E N -0.237 120.120 120.200 0.262 0.000 2.437 51 E HA 0.515 4.865 4.350 0.000 0.000 0.280 51 E C -1.746 174.935 176.600 0.135 0.000 1.044 51 E CA -1.168 55.327 56.400 0.158 0.000 0.826 51 E CB 1.866 31.621 29.700 0.092 0.000 1.358 51 E HN 0.358 nan 8.360 nan 0.000 0.459 52 S N 0.107 115.864 115.700 0.094 0.000 2.489 52 S HA 0.505 4.975 4.470 0.000 0.000 0.291 52 S C -0.722 173.910 174.600 0.053 0.000 1.151 52 S CA -0.619 57.625 58.200 0.073 0.000 1.082 52 S CB 0.517 63.752 63.200 0.059 0.000 1.019 52 S HN 0.443 nan 8.310 nan 0.000 0.492 53 R N 2.514 123.041 120.500 0.046 0.000 2.621 53 R HA 0.345 4.685 4.340 0.000 0.000 0.292 53 R C -0.793 175.523 176.300 0.025 0.000 0.969 53 R CA -0.894 55.225 56.100 0.032 0.000 0.887 53 R CB 1.309 31.626 30.300 0.028 0.000 1.180 53 R HN 0.633 nan 8.270 nan 0.000 0.450 54 E N 2.945 123.157 120.200 0.019 0.000 2.360 54 E HA 0.129 4.479 4.350 0.000 0.000 0.269 54 E C -0.193 176.414 176.600 0.013 0.000 1.022 54 E CA 0.064 56.474 56.400 0.015 0.000 0.887 54 E CB 0.943 30.650 29.700 0.012 0.000 0.990 54 E HN 0.169 nan 8.360 nan 0.000 0.426 55 R N 2.397 122.904 120.500 0.012 0.000 2.476 55 R HA 0.276 4.616 4.340 0.000 0.000 0.305 55 R C 0.097 176.402 176.300 0.008 0.000 0.965 55 R CA -0.627 55.479 56.100 0.010 0.000 0.867 55 R CB 1.704 32.012 30.300 0.012 0.000 1.176 55 R HN 0.374 nan 8.270 nan 0.000 0.447 56 K N 1.156 121.560 120.400 0.006 0.000 2.230 56 K HA 0.273 4.593 4.320 0.000 0.000 0.253 56 K C 0.408 177.011 176.600 0.005 0.000 1.008 56 K CA -0.194 56.097 56.287 0.005 0.000 0.910 56 K CB 0.545 33.048 32.500 0.004 0.000 0.994 56 K HN 0.602 nan 8.250 nan 0.000 0.495 57 A N 2.001 124.824 122.820 0.005 0.000 2.547 57 A HA 0.062 4.382 4.320 0.000 0.000 0.233 57 A C 0.153 177.739 177.584 0.004 0.000 1.067 57 A CA 0.364 52.403 52.037 0.004 0.000 0.763 57 A CB -0.006 18.996 19.000 0.004 0.000 1.007 57 A HN 0.889 nan 8.150 nan 0.000 0.506 58 R N 0.764 121.266 120.500 0.004 0.000 2.734 58 R HA 0.514 4.854 4.340 0.000 0.000 0.271 58 R C -1.370 174.932 176.300 0.003 0.000 1.021 58 R CA -0.907 55.195 56.100 0.003 0.000 0.893 58 R CB 1.017 31.319 30.300 0.003 0.000 1.244 58 R HN 0.639 nan 8.270 nan 0.000 0.464 59 E N 0.161 120.362 120.200 0.002 0.000 2.338 59 E HA 0.395 4.745 4.350 0.000 0.000 0.272 59 E C -0.154 176.447 176.600 0.002 0.000 1.029 59 E CA -0.154 56.247 56.400 0.002 0.000 0.872 59 E CB 1.463 31.164 29.700 0.001 0.000 1.015 59 E HN 0.665 nan 8.360 nan 0.000 0.417 60 G N 1.896 110.698 108.800 0.002 0.000 3.022 60 G HA2 0.609 4.569 3.960 0.000 0.000 0.284 60 G HA3 0.609 4.569 3.960 0.000 0.000 0.284 60 G C -1.262 173.639 174.900 0.002 0.000 1.375 60 G CA -0.755 44.347 45.100 0.002 0.000 0.902 60 G HN 0.401 nan 8.290 nan 0.000 0.538 61 R N 0.186 120.687 120.500 0.002 0.000 2.564 61 R HA 0.250 4.590 4.340 0.000 0.000 0.284 61 R C -1.151 175.150 176.300 0.002 0.000 1.031 61 R CA -0.787 55.314 56.100 0.002 0.000 0.904 61 R CB 1.501 31.802 30.300 0.002 0.000 1.199 61 R HN 0.536 nan 8.270 nan 0.000 0.443 62 N N 5.570 124.271 118.700 0.002 0.000 2.434 62 N HA 0.019 4.759 4.740 0.000 0.000 0.268 62 N C -1.727 173.784 175.510 0.002 0.000 1.256 62 N CA -1.147 51.904 53.050 0.002 0.000 0.914 62 N CB 1.319 39.808 38.487 0.002 0.000 1.088 62 N HN 0.453 nan 8.380 nan 0.000 0.478 63 P HA -0.062 nan 4.420 nan 0.000 0.225 63 P C 0.751 178.052 177.300 0.002 0.000 1.156 63 P CA 0.808 63.909 63.100 0.002 0.000 0.787 63 P CB 0.589 32.291 31.700 0.002 0.000 0.802 64 K N 0.293 120.694 120.400 0.002 0.000 1.975 64 K HA -0.021 4.299 4.320 0.000 0.000 0.210 64 K C 2.133 178.734 176.600 0.002 0.000 1.041 64 K CA 2.222 58.510 56.287 0.002 0.000 0.942 64 K CB -1.689 30.812 32.500 0.002 0.000 0.729 64 K HN 0.261 nan 8.250 nan 0.000 0.439 65 T N -1.529 113.026 114.554 0.002 0.000 3.100 65 T HA -0.006 4.344 4.350 0.000 0.000 0.253 65 T C 0.789 175.490 174.700 0.001 0.000 1.118 65 T CA 0.716 62.817 62.100 0.001 0.000 1.058 65 T CB -0.340 68.529 68.868 0.001 0.000 0.953 65 T HN 0.363 nan 8.240 nan 0.000 0.515 66 N N 0.940 119.641 118.700 0.001 0.000 2.713 66 N HA -0.199 4.541 4.740 0.000 0.000 0.251 66 N C -0.894 174.616 175.510 0.001 0.000 1.117 66 N CA 1.017 54.067 53.050 0.001 0.000 0.770 66 N CB -1.589 36.898 38.487 0.001 0.000 1.137 66 N HN 0.771 nan 8.380 nan 0.000 0.566 67 E N 0.601 120.802 120.200 0.001 0.000 2.313 67 E HA 0.130 4.480 4.350 0.000 0.000 0.276 67 E C 0.162 176.762 176.600 0.001 0.000 1.031 67 E CA -0.712 55.689 56.400 0.001 0.000 0.857 67 E CB 0.836 30.537 29.700 0.001 0.000 1.040 67 E HN 0.197 nan 8.360 nan 0.000 0.408 68 K N 2.682 123.083 120.400 0.001 0.000 2.469 68 K HA 0.066 4.386 4.320 0.000 0.000 0.274 68 K C -0.613 175.988 176.600 0.002 0.000 0.983 68 K CA 0.507 56.795 56.287 0.001 0.000 0.974 68 K CB 0.296 32.797 32.500 0.001 0.000 0.913 68 K HN 0.456 nan 8.250 nan 0.000 0.493 69 M N 0.210 119.811 119.600 0.002 0.000 2.683 69 M HA 0.418 4.898 4.480 0.000 0.000 0.274 69 M C -1.293 175.009 176.300 0.002 0.000 1.272 69 M CA -0.728 54.573 55.300 0.002 0.000 0.833 69 M CB 1.693 34.295 32.600 0.002 0.000 1.708 69 M HN 0.461 nan 8.290 nan 0.000 0.463 70 E N 1.031 121.232 120.200 0.003 0.000 2.134 70 E HA 0.616 4.966 4.350 0.000 0.000 0.278 70 E C -1.454 175.148 176.600 0.003 0.000 0.959 70 E CA -0.545 55.856 56.400 0.003 0.000 0.783 70 E CB 0.909 30.610 29.700 0.003 0.000 1.095 70 E HN 0.742 nan 8.360 nan 0.000 0.399 71 I N 7.258 127.830 120.570 0.004 0.000 2.379 71 I HA 0.188 4.358 4.170 0.000 0.000 0.290 71 I C -1.993 174.127 176.117 0.005 0.000 1.063 71 I CA -2.055 59.248 61.300 0.005 0.000 1.351 71 I CB 0.730 38.733 38.000 0.005 0.000 1.410 71 I HN 0.429 nan 8.210 nan 0.000 0.505 72 P HA 0.032 nan 4.420 nan 0.000 0.269 72 P C -0.375 176.929 177.300 0.007 0.000 1.215 72 P CA -0.278 62.826 63.100 0.006 0.000 0.780 72 P CB 0.538 32.242 31.700 0.006 0.000 0.898 73 A N 1.695 124.519 122.820 0.006 0.000 2.555 73 A HA 0.406 4.726 4.320 0.000 0.000 0.233 73 A C 0.585 178.175 177.584 0.009 0.000 1.060 73 A CA 1.062 53.104 52.037 0.007 0.000 0.759 73 A CB -0.550 18.454 19.000 0.007 0.000 0.995 73 A HN 0.567 nan 8.150 nan 0.000 0.506 74 T N 0.814 115.374 114.554 0.011 0.000 2.671 74 T HA 0.629 4.979 4.350 0.000 0.000 0.300 74 T C -1.087 173.623 174.700 0.016 0.000 1.238 74 T CA -0.746 61.362 62.100 0.013 0.000 1.020 74 T CB 0.885 69.761 68.868 0.013 0.000 1.503 74 T HN 0.777 nan 8.240 nan 0.000 0.497 75 R N 0.638 121.149 120.500 0.019 0.000 2.686 75 R HA 0.739 5.079 4.340 0.000 0.000 0.286 75 R C -1.134 175.183 176.300 0.029 0.000 0.969 75 R CA -0.923 55.191 56.100 0.024 0.000 0.898 75 R CB 2.158 32.473 30.300 0.025 0.000 1.183 75 R HN 0.541 nan 8.270 nan 0.000 0.456 76 V N -0.629 119.306 119.914 0.036 0.000 2.789 76 V HA 0.649 4.769 4.120 0.000 0.000 0.311 76 V C -2.627 173.506 176.094 0.064 0.000 1.073 76 V CA -2.806 59.521 62.300 0.045 0.000 0.921 76 V CB 2.013 33.859 31.823 0.040 0.000 1.009 76 V HN 0.620 nan 8.190 nan 0.000 0.426 77 P HA 0.472 nan 4.420 nan 0.000 0.271 77 P C -0.496 176.892 177.300 0.146 0.000 1.216 77 P CA 0.344 63.520 63.100 0.126 0.000 0.771 77 P CB 1.309 33.089 31.700 0.133 0.000 0.864 78 A N 3.501 126.423 122.820 0.170 0.000 2.401 78 A HA 0.711 5.031 4.320 0.000 0.000 0.310 78 A C -1.524 176.170 177.584 0.182 0.000 1.075 78 A CA -0.569 51.553 52.037 0.140 0.000 0.746 78 A CB 1.120 20.158 19.000 0.064 0.000 1.277 78 A HN 0.465 nan 8.150 nan 0.000 0.425 79 F N 1.631 121.528 119.950 -0.088 0.000 2.495 79 F HA 0.703 5.230 4.527 -0.000 0.000 0.327 79 F C 0.043 175.683 175.800 -0.268 0.000 1.103 79 F CA -0.692 57.123 58.000 -0.310 0.000 0.949 79 F CB 2.304 41.094 39.000 -0.350 0.000 1.142 79 F HN 0.377 nan 8.300 nan 0.000 0.457 80 S N 4.973 120.078 115.700 -0.992 0.000 2.542 80 S HA 0.707 5.177 4.470 0.000 0.000 0.245 80 S C -0.531 173.333 174.600 -1.227 0.000 1.325 80 S CA -0.481 57.214 58.200 -0.841 0.000 1.176 80 S CB -0.092 62.855 63.200 -0.422 0.000 1.045 80 S HN 0.999 nan 8.310 nan 0.000 0.481 81 A N 3.394 125.373 122.820 -1.403 0.000 2.546 81 A HA 0.544 4.864 4.320 0.000 0.000 0.243 81 A C 1.001 178.294 177.584 -0.485 0.000 1.063 81 A CA 0.301 51.730 52.037 -1.014 0.000 0.757 81 A CB -0.183 18.320 19.000 -0.828 0.000 0.991 81 A HN 0.869 nan 8.150 nan 0.000 0.503 82 G N 0.788 109.430 108.800 -0.263 0.000 2.616 82 G HA2 0.322 4.282 3.960 0.000 0.000 0.268 82 G HA3 0.322 4.282 3.960 0.000 0.000 0.268 82 G C 0.816 175.685 174.900 -0.052 0.000 1.213 82 G CA -0.381 44.649 45.100 -0.117 0.000 0.926 82 G HN 0.823 nan 8.290 nan 0.000 0.523 83 K N -0.714 119.666 120.400 -0.033 0.000 2.089 83 K HA -0.170 4.150 4.320 0.000 0.000 0.210 83 K C 2.481 179.099 176.600 0.029 0.000 1.048 83 K CA 1.266 57.545 56.287 -0.012 0.000 0.926 83 K CB -0.273 32.222 32.500 -0.009 0.000 0.714 83 K HN 0.312 nan 8.250 nan 0.000 0.448 84 L N 0.541 121.797 121.223 0.054 0.000 1.989 84 L HA -0.207 4.133 4.340 0.000 0.000 0.211 84 L C 2.153 179.106 176.870 0.138 0.000 1.071 84 L CA 1.617 56.503 54.840 0.076 0.000 0.749 84 L CB -0.630 41.471 42.059 0.071 0.000 0.890 84 L HN 0.101 nan 8.230 nan 0.000 0.431 85 F N 0.741 120.665 119.950 -0.043 0.000 2.069 85 F HA -0.234 4.293 4.527 0.000 0.000 0.298 85 F C 2.673 178.439 175.800 -0.056 0.000 1.113 85 F CA 1.809 59.773 58.000 -0.061 0.000 1.214 85 F CB -0.678 38.226 39.000 -0.160 0.000 0.978 85 F HN 0.107 nan 8.300 nan 0.000 0.474 86 R N 0.135 120.692 120.500 0.095 0.000 2.091 86 R HA -0.187 4.153 4.340 0.000 0.000 0.238 86 R C 2.065 178.382 176.300 0.028 0.000 1.136 86 R CA 1.818 57.904 56.100 -0.025 0.000 0.959 86 R CB -0.620 29.632 30.300 -0.080 0.000 0.856 86 R HN 0.441 nan 8.270 nan 0.000 0.437 87 E N 0.279 120.509 120.200 0.049 0.000 2.152 87 E HA -0.117 4.233 4.350 0.000 0.000 0.192 87 E C 1.843 178.478 176.600 0.058 0.000 0.983 87 E CA 0.674 57.098 56.400 0.040 0.000 0.818 87 E CB 0.192 29.911 29.700 0.032 0.000 0.758 87 E HN 0.141 nan 8.360 nan 0.000 0.467 88 K N 0.507 120.965 120.400 0.097 0.000 2.062 88 K HA -0.055 4.265 4.320 0.000 0.000 0.205 88 K C 2.190 178.854 176.600 0.107 0.000 1.051 88 K CA 0.622 56.968 56.287 0.098 0.000 0.941 88 K CB -0.736 31.829 32.500 0.109 0.000 0.719 88 K HN 0.037 nan 8.250 nan 0.000 0.440 89 V N 1.029 121.030 119.914 0.144 0.000 2.407 89 V HA -0.110 4.010 4.120 0.000 0.000 0.248 89 V C 1.049 177.171 176.094 0.046 0.000 1.055 89 V CA 1.576 63.938 62.300 0.102 0.000 1.049 89 V CB -0.487 31.377 31.823 0.069 0.000 0.662 89 V HN 0.316 nan 8.190 nan 0.000 0.455 90 A N -0.044 122.795 122.820 0.031 0.000 2.943 90 A HA 0.624 4.944 4.320 0.000 0.000 0.327 90 A C -2.806 174.786 177.584 0.014 0.000 1.141 90 A CA -1.232 50.813 52.037 0.012 0.000 0.773 90 A CB 0.283 19.279 19.000 -0.007 0.000 1.143 90 A HN 0.225 nan 8.150 nan 0.000 0.463 91 P HA 0.137 nan 4.420 nan 0.000 0.261 91 P C -1.930 175.375 177.300 0.008 0.000 1.165 91 P CA 0.080 63.189 63.100 0.016 0.000 0.759 91 P CB -0.030 31.679 31.700 0.016 0.000 0.772 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.100 63.100 0.001 0.000 0.800 92 P CB 0.000 31.701 31.700 0.001 0.000 0.726