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 3f51_1_E DATA FIRST_RESID 19 DATA SEQUENCE KAPEPLLREA LGAALRSFRA DKGVTLRELA EASRVSPGYL SELERGRKEV DATA SEQUENCE SSELLASVCH ALGASVADVL IEAAGSMALQ AAQEDLARVL EWSH 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.596 176.600 -0.007 0.000 0.988 19 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 19 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 20 A N 4.605 127.420 122.820 -0.008 0.000 2.520 20 A HA 0.237 4.557 4.320 -0.000 0.000 0.235 20 A C -1.618 175.962 177.584 -0.007 0.000 1.065 20 A CA -0.615 51.416 52.037 -0.009 0.000 0.764 20 A CB -0.164 18.831 19.000 -0.009 0.000 1.002 20 A HN 0.628 nan 8.150 nan 0.000 0.502 21 P HA -0.006 nan 4.420 nan 0.000 0.222 21 P C 0.316 177.614 177.300 -0.003 0.000 1.153 21 P CA 0.704 63.801 63.100 -0.004 0.000 0.798 21 P CB 0.076 31.773 31.700 -0.005 0.000 0.796 22 E N 1.357 121.555 120.200 -0.004 0.000 2.257 22 E HA 0.153 4.503 4.350 -0.000 0.000 0.278 22 E C -2.030 174.569 176.600 -0.002 0.000 1.049 22 E CA -2.279 54.119 56.400 -0.002 0.000 0.876 22 E CB 0.135 29.833 29.700 -0.003 0.000 1.035 22 E HN 0.077 nan 8.360 nan 0.000 0.419 23 P HA -0.033 nan 4.420 nan 0.000 0.268 23 P C -0.592 176.706 177.300 -0.003 0.000 1.208 23 P CA 0.071 63.170 63.100 -0.001 0.000 0.777 23 P CB 0.469 32.170 31.700 0.001 0.000 0.875 24 L N 2.211 123.431 121.223 -0.005 0.000 2.461 24 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 24 L C 1.995 178.862 176.870 -0.005 0.000 1.197 24 L CA -0.441 54.396 54.840 -0.006 0.000 0.836 24 L CB 0.021 42.075 42.059 -0.008 0.000 1.105 24 L HN 0.381 nan 8.230 nan 0.000 0.477 25 L N 3.140 124.360 121.223 -0.005 0.000 2.051 25 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 25 L C 2.780 179.645 176.870 -0.009 0.000 1.076 25 L CA 2.039 56.876 54.840 -0.005 0.000 0.758 25 L CB -0.590 41.466 42.059 -0.005 0.000 0.890 25 L HN 0.755 nan 8.230 nan 0.000 0.433 26 R N -0.917 119.576 120.500 -0.012 0.000 2.148 26 R HA -0.129 4.211 4.340 -0.000 0.000 0.227 26 R C 1.862 178.149 176.300 -0.021 0.000 1.103 26 R CA 1.515 57.604 56.100 -0.018 0.000 0.983 26 R CB -0.814 29.472 30.300 -0.023 0.000 0.874 26 R HN 0.496 nan 8.270 nan 0.000 0.451 27 E N 1.411 121.601 120.200 -0.016 0.000 2.028 27 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 27 E C 2.256 178.853 176.600 -0.005 0.000 0.988 27 E CA 1.256 57.648 56.400 -0.013 0.000 0.799 27 E CB -0.153 29.541 29.700 -0.010 0.000 0.755 27 E HN 0.500 nan 8.360 nan 0.000 0.447 28 A N 1.175 123.995 122.820 -0.000 0.000 1.898 28 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 28 A C 2.201 179.792 177.584 0.012 0.000 1.181 28 A CA 0.932 52.974 52.037 0.009 0.000 0.620 28 A CB -0.609 18.397 19.000 0.009 0.000 0.819 28 A HN 0.131 nan 8.150 nan 0.000 0.442 29 L N -0.731 120.492 121.223 0.000 0.000 2.046 29 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 29 L C 2.807 179.675 176.870 -0.003 0.000 1.077 29 L CA 1.137 55.973 54.840 -0.007 0.000 0.747 29 L CB -0.649 41.398 42.059 -0.019 0.000 0.896 29 L HN 0.507 nan 8.230 nan 0.000 0.432 30 G N -0.858 107.936 108.800 -0.009 0.000 2.422 30 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 30 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 30 G C 1.710 176.617 174.900 0.012 0.000 1.146 30 G CA 0.776 45.870 45.100 -0.011 0.000 0.769 30 G HN 0.488 nan 8.290 nan 0.000 0.547 31 A N 1.143 123.974 122.820 0.019 0.000 1.898 31 A HA 0.342 4.662 4.320 -0.000 0.000 0.216 31 A C 2.822 180.447 177.584 0.069 0.000 1.181 31 A CA 2.094 54.151 52.037 0.034 0.000 0.620 31 A CB -0.790 18.225 19.000 0.026 0.000 0.819 31 A HN 0.738 nan 8.150 nan 0.000 0.442 32 A N -0.145 122.726 122.820 0.085 0.000 1.883 32 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 32 A C 2.170 179.897 177.584 0.238 0.000 1.186 32 A CA 1.566 53.706 52.037 0.173 0.000 0.624 32 A CB -0.679 18.404 19.000 0.138 0.000 0.822 32 A HN 0.466 nan 8.150 nan 0.000 0.444 33 L N -1.067 120.218 121.223 0.103 0.000 2.079 33 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 33 L C 2.816 179.769 176.870 0.139 0.000 1.081 33 L CA 1.787 56.678 54.840 0.086 0.000 0.752 33 L CB -0.421 41.647 42.059 0.015 0.000 0.896 33 L HN 0.464 nan 8.230 nan 0.000 0.433 34 R N -0.401 120.158 120.500 0.099 0.000 2.092 34 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 34 R C 2.372 178.727 176.300 0.091 0.000 1.119 34 R CA 1.679 57.824 56.100 0.076 0.000 0.970 34 R CB -0.062 30.264 30.300 0.043 0.000 0.864 34 R HN 0.249 nan 8.270 nan 0.000 0.440 35 S N 0.285 116.053 115.700 0.113 0.000 2.368 35 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 35 S C 1.536 176.153 174.600 0.028 0.000 1.030 35 S CA 1.240 59.473 58.200 0.055 0.000 0.999 35 S CB -0.290 62.930 63.200 0.033 0.000 0.844 35 S HN 0.264 nan 8.310 nan 0.000 0.459 36 F N 1.625 121.578 119.950 0.006 0.000 2.171 36 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 36 F C 2.538 178.344 175.800 0.010 0.000 1.090 36 F CA 1.165 59.171 58.000 0.009 0.000 1.293 36 F CB -0.266 38.742 39.000 0.012 0.000 1.013 36 F HN 0.073 nan 8.300 nan 0.000 0.486 37 R N 0.386 121.000 120.500 0.191 0.000 2.062 37 R HA -0.097 4.242 4.340 -0.000 0.000 0.229 37 R C 2.382 178.719 176.300 0.062 0.000 1.128 37 R CA 1.260 57.427 56.100 0.111 0.000 0.960 37 R CB -0.534 29.818 30.300 0.087 0.000 0.855 37 R HN 0.215 nan 8.270 nan 0.000 0.432 38 A N 0.986 123.832 122.820 0.043 0.000 1.908 38 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 38 A C 1.818 179.400 177.584 -0.003 0.000 1.181 38 A CA 2.044 54.091 52.037 0.016 0.000 0.627 38 A CB -0.812 18.192 19.000 0.008 0.000 0.818 38 A HN 0.564 nan 8.150 nan 0.000 0.445 39 D N -0.860 119.525 120.400 -0.026 0.000 2.149 39 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 39 D C 1.604 177.891 176.300 -0.022 0.000 0.990 39 D CA 1.339 55.308 54.000 -0.052 0.000 0.839 39 D CB -0.013 40.709 40.800 -0.128 0.000 0.948 39 D HN 0.203 nan 8.370 nan 0.000 0.460 40 K N -0.655 119.750 120.400 0.008 0.000 2.418 40 K HA 0.283 4.603 4.320 -0.000 0.000 0.195 40 K C 1.287 177.899 176.600 0.020 0.000 1.035 40 K CA 0.716 57.018 56.287 0.024 0.000 1.003 40 K CB -0.079 32.454 32.500 0.056 0.000 0.793 40 K HN 0.192 nan 8.250 nan 0.000 0.494 41 G N 0.514 109.324 108.800 0.016 0.000 2.176 41 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 41 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 41 G C -0.084 174.828 174.900 0.020 0.000 1.024 41 G CA 0.290 45.398 45.100 0.014 0.000 0.755 41 G HN 0.114 nan 8.290 nan 0.000 0.507 42 V N 1.356 121.287 119.914 0.028 0.000 2.567 42 V HA 0.671 4.791 4.120 -0.000 0.000 0.289 42 V C 1.257 177.368 176.094 0.028 0.000 1.049 42 V CA 0.185 62.503 62.300 0.030 0.000 0.969 42 V CB 1.516 33.362 31.823 0.040 0.000 0.995 42 V HN 0.716 nan 8.190 nan 0.000 0.471 43 T N 2.261 116.829 114.554 0.024 0.000 2.847 43 T HA 0.447 4.797 4.350 -0.000 0.000 0.279 43 T C 1.137 175.852 174.700 0.025 0.000 0.984 43 T CA -0.590 61.523 62.100 0.022 0.000 0.988 43 T CB 0.864 69.743 68.868 0.018 0.000 1.040 43 T HN 0.323 nan 8.240 nan 0.000 0.528 44 L N 0.118 121.356 121.223 0.024 0.000 2.093 44 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 44 L C 3.249 180.136 176.870 0.029 0.000 1.085 44 L CA 1.153 56.010 54.840 0.028 0.000 0.755 44 L CB -0.387 41.687 42.059 0.025 0.000 0.904 44 L HN 0.695 nan 8.230 nan 0.000 0.435 45 R N -0.095 120.419 120.500 0.024 0.000 2.092 45 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 45 R C 2.098 178.411 176.300 0.022 0.000 1.119 45 R CA 1.236 57.350 56.100 0.022 0.000 0.970 45 R CB -0.232 30.078 30.300 0.018 0.000 0.864 45 R HN 0.462 nan 8.270 nan 0.000 0.440 46 E N 0.743 120.956 120.200 0.022 0.000 2.051 46 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 46 E C 1.927 178.541 176.600 0.025 0.000 0.991 46 E CA 0.958 57.371 56.400 0.022 0.000 0.799 46 E CB -0.119 29.594 29.700 0.022 0.000 0.748 46 E HN 0.061 nan 8.360 nan 0.000 0.449 47 L N 0.993 122.233 121.223 0.029 0.000 2.046 47 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 47 L C 2.153 179.041 176.870 0.030 0.000 1.077 47 L CA 1.953 56.812 54.840 0.032 0.000 0.747 47 L CB -0.694 41.387 42.059 0.038 0.000 0.896 47 L HN 0.059 nan 8.230 nan 0.000 0.432 48 A N -0.860 121.979 122.820 0.031 0.000 1.877 48 A HA -0.252 4.067 4.320 -0.000 0.000 0.216 48 A C 2.235 179.829 177.584 0.018 0.000 1.186 48 A CA 1.733 53.788 52.037 0.030 0.000 0.620 48 A CB -0.774 18.247 19.000 0.034 0.000 0.822 48 A HN 0.485 nan 8.150 nan 0.000 0.443 49 E N -0.008 120.203 120.200 0.017 0.000 2.070 49 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 49 E C 2.111 178.717 176.600 0.011 0.000 1.004 49 E CA 1.767 58.175 56.400 0.012 0.000 0.805 49 E CB -0.482 29.226 29.700 0.013 0.000 0.744 49 E HN 0.522 nan 8.360 nan 0.000 0.451 50 A N -0.352 122.477 122.820 0.015 0.000 1.969 50 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 50 A C 2.133 179.725 177.584 0.012 0.000 1.169 50 A CA 1.953 54.000 52.037 0.017 0.000 0.635 50 A CB -0.360 18.654 19.000 0.024 0.000 0.810 50 A HN 0.330 nan 8.150 nan 0.000 0.445 51 S N -2.915 112.790 115.700 0.008 0.000 2.539 51 S HA 0.408 4.878 4.470 -0.000 0.000 0.221 51 S C 0.990 175.580 174.600 -0.016 0.000 0.987 51 S CA 1.157 59.355 58.200 -0.003 0.000 0.929 51 S CB 0.018 63.217 63.200 -0.002 0.000 0.832 51 S HN 1.680 nan 8.310 nan 0.000 0.492 52 R N -0.539 119.954 120.500 -0.012 0.000 3.422 52 R HA -0.050 4.290 4.340 -0.000 0.000 0.267 52 R C -0.035 176.239 176.300 -0.043 0.000 1.074 52 R CA 0.907 56.994 56.100 -0.022 0.000 0.718 52 R CB -3.025 27.261 30.300 -0.024 0.000 1.157 52 R HN 1.357 nan 8.270 nan 0.000 0.440 53 V N -0.061 119.833 119.914 -0.033 0.000 2.962 53 V HA 0.880 5.000 4.120 -0.000 0.000 0.313 53 V C 0.721 176.819 176.094 0.006 0.000 1.099 53 V CA 0.122 62.389 62.300 -0.055 0.000 0.971 53 V CB 2.361 34.127 31.823 -0.094 0.000 1.028 53 V HN 1.616 nan 8.190 nan 0.000 0.430 54 S N 5.804 121.517 115.700 0.023 0.000 2.572 54 S HA 0.327 4.796 4.470 -0.000 0.000 0.279 54 S C -1.618 173.038 174.600 0.092 0.000 1.341 54 S CA -0.142 58.092 58.200 0.056 0.000 1.043 54 S CB 0.966 64.202 63.200 0.060 0.000 0.887 54 S HN 0.760 nan 8.310 nan 0.000 0.516 55 P HA 0.009 nan 4.420 nan 0.000 0.218 55 P C 1.680 179.016 177.300 0.060 0.000 1.149 55 P CA 1.599 64.734 63.100 0.058 0.000 0.817 55 P CB -0.605 31.117 31.700 0.037 0.000 0.785 56 G N -0.590 108.248 108.800 0.064 0.000 2.446 56 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.217 56 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.217 56 G C 1.650 176.589 174.900 0.066 0.000 1.168 56 G CA 0.739 45.872 45.100 0.054 0.000 0.771 56 G HN 0.259 nan 8.290 nan 0.000 0.551 57 Y N 0.950 121.249 120.300 -0.002 0.000 2.200 57 Y HA 0.038 4.588 4.550 -0.000 0.000 0.290 57 Y C 2.568 178.465 175.900 -0.005 0.000 1.137 57 Y CA 1.202 59.299 58.100 -0.004 0.000 1.163 57 Y CB -0.134 38.322 38.460 -0.006 0.000 0.988 57 Y HN 0.102 nan 8.280 nan 0.000 0.518 58 L N -0.855 120.454 121.223 0.144 0.000 2.046 58 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 58 L C 2.830 179.673 176.870 -0.046 0.000 1.077 58 L CA 1.575 56.453 54.840 0.065 0.000 0.747 58 L CB -0.805 41.312 42.059 0.096 0.000 0.896 58 L HN 0.258 nan 8.230 nan 0.000 0.432 59 S N -0.432 115.248 115.700 -0.033 0.000 2.348 59 S HA -0.193 4.276 4.470 -0.000 0.000 0.221 59 S C 1.935 176.481 174.600 -0.090 0.000 1.033 59 S CA 1.280 59.455 58.200 -0.043 0.000 1.010 59 S CB -0.104 63.084 63.200 -0.021 0.000 0.891 59 S HN 0.354 nan 8.310 nan 0.000 0.442 60 E N 0.920 121.037 120.200 -0.140 0.000 2.085 60 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 60 E C 2.091 178.556 176.600 -0.225 0.000 0.994 60 E CA 0.948 57.242 56.400 -0.177 0.000 0.801 60 E CB -0.704 28.872 29.700 -0.207 0.000 0.743 60 E HN 0.480 nan 8.360 nan 0.000 0.453 61 L N 1.891 122.910 121.223 -0.340 0.000 2.013 61 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 61 L C 1.949 178.743 176.870 -0.127 0.000 1.073 61 L CA 1.942 56.617 54.840 -0.276 0.000 0.753 61 L CB -0.575 41.318 42.059 -0.276 0.000 0.890 61 L HN 0.053 nan 8.230 nan 0.000 0.432 62 E N -0.584 119.563 120.200 -0.089 0.000 2.110 62 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 62 E C 1.984 178.561 176.600 -0.038 0.000 0.988 62 E CA 1.231 57.605 56.400 -0.042 0.000 0.804 62 E CB -0.111 29.577 29.700 -0.020 0.000 0.745 62 E HN 0.552 nan 8.360 nan 0.000 0.458 63 R N -0.401 120.067 120.500 -0.052 0.000 2.323 63 R HA 0.069 4.409 4.340 -0.000 0.000 0.198 63 R C 1.108 177.381 176.300 -0.045 0.000 0.988 63 R CA 0.507 56.582 56.100 -0.042 0.000 1.041 63 R CB 0.299 30.573 30.300 -0.043 0.000 0.926 63 R HN 0.209 nan 8.270 nan 0.000 0.476 64 G N 1.610 110.376 108.800 -0.056 0.000 2.136 64 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 64 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 64 G C 0.651 175.518 174.900 -0.056 0.000 0.989 64 G CA 0.029 45.100 45.100 -0.048 0.000 0.682 64 G HN 0.382 nan 8.290 nan 0.000 0.522 65 R N -0.798 119.655 120.500 -0.079 0.000 2.432 65 R HA 0.220 4.560 4.340 -0.000 0.000 0.260 65 R C 0.152 176.394 176.300 -0.096 0.000 0.935 65 R CA 0.036 56.091 56.100 -0.075 0.000 1.080 65 R CB 0.439 30.696 30.300 -0.072 0.000 1.155 65 R HN 0.074 nan 8.270 nan 0.000 0.531 66 K N 1.276 121.598 120.400 -0.129 0.000 2.468 66 K HA 0.250 4.570 4.320 -0.000 0.000 0.252 66 K C -0.713 175.850 176.600 -0.060 0.000 0.932 66 K CA -0.579 55.628 56.287 -0.132 0.000 0.794 66 K CB 2.429 34.708 32.500 -0.369 0.000 1.241 66 K HN -0.095 nan 8.250 nan 0.000 0.428 67 E N 1.590 121.791 120.200 0.002 0.000 2.289 67 E HA 0.158 4.507 4.350 -0.000 0.000 0.278 67 E C -0.530 176.122 176.600 0.087 0.000 1.032 67 E CA -0.419 55.998 56.400 0.027 0.000 0.854 67 E CB 2.009 31.724 29.700 0.026 0.000 1.046 67 E HN 0.199 nan 8.360 nan 0.000 0.409 68 V N 2.740 122.704 119.914 0.083 0.000 2.547 68 V HA 0.244 4.364 4.120 -0.000 0.000 0.299 68 V C 0.137 176.266 176.094 0.057 0.000 1.040 68 V CA -0.498 61.881 62.300 0.132 0.000 0.913 68 V CB 1.794 33.696 31.823 0.132 0.000 0.992 68 V HN 0.810 nan 8.190 nan 0.000 0.449 69 S N 4.488 120.210 115.700 0.037 0.000 2.579 69 S HA 0.130 4.600 4.470 -0.000 0.000 0.275 69 S C 1.253 175.847 174.600 -0.010 0.000 1.345 69 S CA 0.317 58.520 58.200 0.004 0.000 1.031 69 S CB 1.230 64.422 63.200 -0.014 0.000 0.892 69 S HN 0.880 nan 8.310 nan 0.000 0.529 70 S N 1.753 117.443 115.700 -0.016 0.000 2.387 70 S HA -0.159 4.311 4.470 -0.000 0.000 0.230 70 S C 1.692 176.265 174.600 -0.044 0.000 1.035 70 S CA 1.868 60.051 58.200 -0.029 0.000 1.014 70 S CB -0.581 62.606 63.200 -0.021 0.000 0.836 70 S HN 0.854 nan 8.310 nan 0.000 0.466 71 E N 0.811 120.988 120.200 -0.038 0.000 2.072 71 E HA -0.048 4.301 4.350 -0.000 0.000 0.191 71 E C 2.014 178.576 176.600 -0.063 0.000 0.985 71 E CA 0.591 56.964 56.400 -0.044 0.000 0.801 71 E CB -0.278 29.403 29.700 -0.033 0.000 0.750 71 E HN 0.308 nan 8.360 nan 0.000 0.452 72 L N 0.323 121.510 121.223 -0.059 0.000 2.072 72 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 72 L C 1.989 178.818 176.870 -0.069 0.000 1.079 72 L CA 1.197 55.998 54.840 -0.064 0.000 0.752 72 L CB -0.528 41.491 42.059 -0.066 0.000 0.906 72 L HN 0.182 nan 8.230 nan 0.000 0.436 73 L N 0.212 121.398 121.223 -0.063 0.000 2.043 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 73 L C 2.513 179.268 176.870 -0.191 0.000 1.075 73 L CA 2.216 57.000 54.840 -0.093 0.000 0.752 73 L CB -1.286 40.727 42.059 -0.076 0.000 0.891 73 L HN 0.324 nan 8.230 nan 0.000 0.432 74 A N -1.045 121.635 122.820 -0.233 0.000 1.877 74 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 74 A C 2.488 179.702 177.584 -0.617 0.000 1.186 74 A CA 2.276 54.025 52.037 -0.481 0.000 0.620 74 A CB -1.148 17.686 19.000 -0.275 0.000 0.822 74 A HN 0.671 nan 8.150 nan 0.000 0.443 75 S N -0.561 114.981 115.700 -0.263 0.000 2.402 75 S HA -0.088 4.381 4.470 -0.000 0.000 0.229 75 S C 1.756 176.290 174.600 -0.110 0.000 1.021 75 S CA 1.312 59.430 58.200 -0.136 0.000 0.974 75 S CB -0.803 62.365 63.200 -0.054 0.000 0.800 75 S HN 0.228 nan 8.310 nan 0.000 0.484 76 V N 1.488 121.333 119.914 -0.115 0.000 2.295 76 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 76 V C 2.917 178.959 176.094 -0.086 0.000 1.049 76 V CA 1.779 64.038 62.300 -0.067 0.000 1.024 76 V CB -1.180 30.619 31.823 -0.039 0.000 0.648 76 V HN 0.679 nan 8.190 nan 0.000 0.447 77 C N -0.269 118.923 119.300 -0.179 0.000 2.432 77 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 77 C C 2.560 177.541 174.990 -0.016 0.000 1.249 77 C CA 1.246 60.164 59.018 -0.166 0.000 1.725 77 C CB -1.414 26.177 27.740 -0.248 0.000 2.028 77 C HN 0.672 nan 8.230 nan 0.000 0.477 78 H N 0.579 119.627 119.070 -0.037 0.000 2.423 78 H HA -0.033 4.523 4.556 -0.000 0.000 0.297 78 H C 2.400 177.727 175.328 -0.002 0.000 1.075 78 H CA 1.016 57.053 56.048 -0.017 0.000 1.342 78 H CB -0.119 29.633 29.762 -0.015 0.000 1.395 78 H HN 0.510 nan 8.280 nan 0.000 0.530 79 A N 1.063 123.944 122.820 0.102 0.000 1.972 79 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 79 A C 2.082 179.705 177.584 0.066 0.000 1.169 79 A CA 1.063 53.140 52.037 0.067 0.000 0.635 79 A CB -0.471 18.552 19.000 0.039 0.000 0.810 79 A HN 0.327 nan 8.150 nan 0.000 0.446 80 L N -1.225 120.040 121.223 0.069 0.000 2.591 80 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 80 L C 1.499 178.438 176.870 0.114 0.000 1.133 80 L CA 0.464 55.360 54.840 0.092 0.000 0.880 80 L CB -0.132 41.992 42.059 0.108 0.000 1.033 80 L HN 0.565 nan 8.230 nan 0.000 0.450 81 G N 0.443 109.305 108.800 0.103 0.000 2.160 81 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 81 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 81 G C 0.074 175.044 174.900 0.117 0.000 1.022 81 G CA 0.125 45.283 45.100 0.097 0.000 0.741 81 G HN 0.518 nan 8.290 nan 0.000 0.508 82 A N -0.417 122.473 122.820 0.117 0.000 2.435 82 A HA 0.946 5.265 4.320 -0.000 0.000 0.304 82 A C 0.404 178.039 177.584 0.085 0.000 1.064 82 A CA 0.516 52.608 52.037 0.092 0.000 0.727 82 A CB 1.270 20.277 19.000 0.012 0.000 1.284 82 A HN 1.898 nan 8.150 nan 0.000 0.415 83 S N 0.711 116.449 115.700 0.062 0.000 2.585 83 S HA 0.306 4.776 4.470 -0.000 0.000 0.273 83 S C 1.075 175.672 174.600 -0.006 0.000 1.339 83 S CA -0.073 58.175 58.200 0.080 0.000 1.028 83 S CB 0.966 64.195 63.200 0.049 0.000 0.906 83 S HN 0.930 nan 8.310 nan 0.000 0.528 84 V N 2.366 122.292 119.914 0.020 0.000 2.392 84 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 84 V C 2.892 178.947 176.094 -0.066 0.000 1.059 84 V CA 2.300 64.556 62.300 -0.073 0.000 1.051 84 V CB -1.784 30.002 31.823 -0.063 0.000 0.658 84 V HN 1.032 nan 8.190 nan 0.000 0.455 85 A N -0.122 122.687 122.820 -0.018 0.000 1.902 85 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 85 A C 2.018 179.600 177.584 -0.004 0.000 1.181 85 A CA 1.935 53.968 52.037 -0.007 0.000 0.623 85 A CB -0.568 18.439 19.000 0.012 0.000 0.818 85 A HN 0.535 nan 8.150 nan 0.000 0.443 86 D N -0.183 120.218 120.400 0.000 0.000 2.117 86 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 86 D C 2.035 178.337 176.300 0.003 0.000 0.987 86 D CA 1.466 55.498 54.000 0.054 0.000 0.829 86 D CB -0.430 40.454 40.800 0.140 0.000 0.961 86 D HN 0.227 nan 8.370 nan 0.000 0.460 87 V N 1.119 120.875 119.914 -0.264 0.000 2.490 87 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 87 V C 2.576 178.617 176.094 -0.089 0.000 1.061 87 V CA 0.922 62.996 62.300 -0.376 0.000 1.064 87 V CB -0.277 31.222 31.823 -0.540 0.000 0.670 87 V HN 0.220 nan 8.190 nan 0.000 0.461 88 L N -0.909 120.278 121.223 -0.061 0.000 2.109 88 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 88 L C 2.305 179.186 176.870 0.018 0.000 1.086 88 L CA 1.470 56.299 54.840 -0.019 0.000 0.760 88 L CB -0.263 41.784 42.059 -0.020 0.000 0.910 88 L HN 0.288 nan 8.230 nan 0.000 0.437 89 I N -0.082 120.509 120.570 0.035 0.000 2.226 89 I HA -0.307 3.862 4.170 -0.000 0.000 0.245 89 I C 2.548 178.711 176.117 0.075 0.000 1.100 89 I CA 1.283 62.615 61.300 0.053 0.000 1.374 89 I CB -0.137 37.900 38.000 0.061 0.000 1.057 89 I HN 0.256 nan 8.210 nan 0.000 0.413 90 E N 1.515 121.790 120.200 0.126 0.000 2.077 90 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 90 E C 2.094 178.754 176.600 0.099 0.000 0.989 90 E CA 1.708 58.199 56.400 0.152 0.000 0.800 90 E CB -0.183 29.714 29.700 0.328 0.000 0.746 90 E HN 0.410 nan 8.360 nan 0.000 0.452 91 A N 0.848 123.714 122.820 0.077 0.000 1.902 91 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 91 A C 2.467 180.070 177.584 0.032 0.000 1.181 91 A CA 2.170 54.233 52.037 0.045 0.000 0.623 91 A CB -1.085 17.927 19.000 0.020 0.000 0.818 91 A HN 0.423 nan 8.150 nan 0.000 0.443 92 A N -0.538 122.300 122.820 0.029 0.000 1.898 92 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 92 A C 2.426 180.024 177.584 0.023 0.000 1.181 92 A CA 1.895 53.945 52.037 0.022 0.000 0.620 92 A CB -1.391 17.620 19.000 0.020 0.000 0.819 92 A HN 0.717 nan 8.150 nan 0.000 0.442 93 G N -0.859 107.959 108.800 0.030 0.000 2.421 93 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 93 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 93 G C 1.953 176.867 174.900 0.023 0.000 1.171 93 G CA 1.545 46.660 45.100 0.026 0.000 0.775 93 G HN 0.574 nan 8.290 nan 0.000 0.543 94 S N 0.017 115.735 115.700 0.029 0.000 2.370 94 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 94 S C 2.532 177.142 174.600 0.017 0.000 1.033 94 S CA 1.713 59.928 58.200 0.024 0.000 1.011 94 S CB -0.322 62.897 63.200 0.032 0.000 0.852 94 S HN 0.369 nan 8.310 nan 0.000 0.457 95 M N 0.937 120.546 119.600 0.016 0.000 2.086 95 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 95 M C 2.584 178.889 176.300 0.009 0.000 1.067 95 M CA 1.677 56.983 55.300 0.010 0.000 1.116 95 M CB -0.878 31.728 32.600 0.008 0.000 1.348 95 M HN 0.508 nan 8.290 nan 0.000 0.407 96 A N 0.390 123.216 122.820 0.010 0.000 1.933 96 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 96 A C 2.127 179.715 177.584 0.007 0.000 1.175 96 A CA 1.384 53.426 52.037 0.008 0.000 0.628 96 A CB -0.770 18.235 19.000 0.009 0.000 0.814 96 A HN 0.431 nan 8.150 nan 0.000 0.444 97 L N -0.402 120.827 121.223 0.009 0.000 2.027 97 L HA -0.150 4.189 4.340 -0.000 0.000 0.206 97 L C 2.493 179.368 176.870 0.007 0.000 1.074 97 L CA 2.758 57.603 54.840 0.008 0.000 0.745 97 L CB -0.772 41.292 42.059 0.009 0.000 0.898 97 L HN 0.507 nan 8.230 nan 0.000 0.433 98 Q N -0.177 119.628 119.800 0.007 0.000 2.119 98 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 98 Q C 2.121 178.124 176.000 0.005 0.000 0.972 98 Q CA 1.990 57.796 55.803 0.006 0.000 0.847 98 Q CB -0.472 28.270 28.738 0.006 0.000 0.903 98 Q HN 0.548 nan 8.270 nan 0.000 0.433 99 A N 0.613 123.435 122.820 0.004 0.000 1.908 99 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 99 A C 2.336 179.921 177.584 0.003 0.000 1.181 99 A CA 2.156 54.195 52.037 0.002 0.000 0.627 99 A CB -1.312 17.688 19.000 0.001 0.000 0.818 99 A HN 0.581 nan 8.150 nan 0.000 0.445 100 A N -1.024 121.798 122.820 0.004 0.000 1.898 100 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 100 A C 2.131 179.719 177.584 0.006 0.000 1.181 100 A CA 1.580 53.620 52.037 0.005 0.000 0.620 100 A CB -0.542 18.461 19.000 0.005 0.000 0.819 100 A HN 0.651 nan 8.150 nan 0.000 0.442 101 Q N -1.134 118.670 119.800 0.007 0.000 2.119 101 Q HA -0.207 4.132 4.340 -0.000 0.000 0.201 101 Q C 2.087 178.093 176.000 0.010 0.000 0.972 101 Q CA 1.591 57.399 55.803 0.009 0.000 0.847 101 Q CB -0.103 28.640 28.738 0.008 0.000 0.903 101 Q HN 0.753 nan 8.270 nan 0.000 0.433 102 E N 1.093 121.298 120.200 0.008 0.000 2.107 102 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 102 E C 1.234 177.839 176.600 0.009 0.000 0.982 102 E CA 1.258 57.663 56.400 0.009 0.000 0.809 102 E CB -0.002 29.701 29.700 0.006 0.000 0.756 102 E HN 0.210 nan 8.360 nan 0.000 0.459 103 D N 0.017 120.421 120.400 0.006 0.000 2.144 103 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 103 D C 1.907 178.215 176.300 0.012 0.000 0.984 103 D CA 0.877 54.880 54.000 0.004 0.000 0.834 103 D CB -0.261 40.539 40.800 -0.001 0.000 0.955 103 D HN 0.232 nan 8.370 nan 0.000 0.465 104 L N 1.137 122.369 121.223 0.015 0.000 1.994 104 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 104 L C 2.200 179.088 176.870 0.030 0.000 1.071 104 L CA 2.008 56.861 54.840 0.021 0.000 0.745 104 L CB -0.997 41.073 42.059 0.017 0.000 0.892 104 L HN -0.017 nan 8.230 nan 0.000 0.431 105 A N -0.089 122.747 122.820 0.027 0.000 1.884 105 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 105 A C 2.407 180.020 177.584 0.048 0.000 1.197 105 A CA 2.456 54.512 52.037 0.033 0.000 0.637 105 A CB -0.759 18.256 19.000 0.025 0.000 0.827 105 A HN 0.567 nan 8.150 nan 0.000 0.450 106 R N -0.945 119.581 120.500 0.043 0.000 2.105 106 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 106 R C 1.990 178.345 176.300 0.091 0.000 1.135 106 R CA 1.567 57.700 56.100 0.056 0.000 0.967 106 R CB -0.586 29.727 30.300 0.022 0.000 0.861 106 R HN 0.444 nan 8.270 nan 0.000 0.442 107 V N 1.188 121.148 119.914 0.076 0.000 2.453 107 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 107 V C 2.249 178.434 176.094 0.151 0.000 1.048 107 V CA 1.406 63.775 62.300 0.114 0.000 1.049 107 V CB -0.390 31.477 31.823 0.073 0.000 0.672 107 V HN 0.263 nan 8.190 nan 0.000 0.457 108 L N -0.274 121.008 121.223 0.098 0.000 2.056 108 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 108 L C 2.582 179.502 176.870 0.083 0.000 1.078 108 L CA 1.632 56.519 54.840 0.077 0.000 0.749 108 L CB -0.587 41.501 42.059 0.048 0.000 0.901 108 L HN 0.346 nan 8.230 nan 0.000 0.433 109 E N -0.646 119.614 120.200 0.100 0.000 2.118 109 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 109 E C 1.932 178.619 176.600 0.145 0.000 0.992 109 E CA 1.463 57.925 56.400 0.102 0.000 0.804 109 E CB -0.166 29.600 29.700 0.110 0.000 0.741 109 E HN 0.555 nan 8.360 nan 0.000 0.458 110 W N 1.309 122.609 121.300 -0.000 0.000 2.409 110 W HA -0.070 4.589 4.660 -0.000 0.000 0.299 110 W C 0.255 176.774 176.519 -0.000 0.000 1.203 110 W CA 1.564 58.909 57.345 -0.000 0.000 1.298 110 W CB 0.423 29.882 29.460 -0.000 0.000 1.127 110 W HN -0.046 nan 8.180 nan 0.000 0.528 111 S N -0.679 115.042 115.700 0.034 0.000 2.668 111 S HA 0.594 5.064 4.470 -0.000 0.000 0.277 111 S C -0.577 174.021 174.600 -0.004 0.000 1.170 111 S CA 0.405 58.566 58.200 -0.065 0.000 0.994 111 S CB 0.772 63.968 63.200 -0.006 0.000 1.051 111 S HN 1.072 nan 8.310 nan 0.000 0.484 112 H N 0.000 119.050 119.070 -0.033 0.000 2.539 112 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 112 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 112 H CB 0.000 29.766 29.762 0.007 0.000 1.292 112 H HN 0.000 nan 8.280 nan 0.000 0.496