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 1zt9_1_B DATA FIRST_RESID 5 DATA SEQUENCE SPYSAAMAEQ RHQEWLRFVD LLKNAYQNDL HLPLLNLMLT PDEREALGTR DATA SEQUENCE VRIVEELLRG EMSQRELKNE LGAGIATITR GSNSLKAAPV ELRQWLEEVL DATA SEQUENCE L 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.515 174.600 -0.142 0.000 1.055 5 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 5 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 6 P HA 0.171 nan 4.420 nan 0.000 0.230 6 P C -0.405 176.538 177.300 -0.596 0.000 1.158 6 P CA 0.852 63.633 63.100 -0.532 0.000 0.769 6 P CB -0.328 30.906 31.700 -0.777 0.000 0.807 7 Y N 0.375 120.676 120.300 0.002 0.000 2.793 7 Y HA 0.391 4.941 4.550 0.000 0.000 0.374 7 Y C 0.813 176.714 175.900 0.003 0.000 1.135 7 Y CA -0.740 57.361 58.100 0.001 0.000 1.451 7 Y CB -0.340 38.120 38.460 -0.001 0.000 1.541 7 Y HN -0.093 nan 8.280 nan 0.000 0.546 8 S N -1.344 114.390 115.700 0.056 0.000 2.627 8 S HA 0.795 5.265 4.470 0.000 0.000 0.283 8 S C 0.772 175.390 174.600 0.030 0.000 1.127 8 S CA -0.436 57.791 58.200 0.044 0.000 0.863 8 S CB 1.691 64.905 63.200 0.023 0.000 1.121 8 S HN 0.293 nan 8.310 nan 0.000 0.479 9 A N 1.178 124.015 122.820 0.028 0.000 1.930 9 A HA 0.315 4.635 4.320 0.000 0.000 0.217 9 A C 2.270 179.866 177.584 0.020 0.000 1.175 9 A CA 1.648 53.699 52.037 0.023 0.000 0.627 9 A CB -1.546 17.465 19.000 0.019 0.000 0.815 9 A HN 1.458 nan 8.150 nan 0.000 0.443 10 A N -0.703 122.127 122.820 0.017 0.000 1.883 10 A HA -0.151 4.169 4.320 0.000 0.000 0.217 10 A C 2.164 179.756 177.584 0.014 0.000 1.186 10 A CA 2.043 54.089 52.037 0.016 0.000 0.624 10 A CB -0.460 18.547 19.000 0.011 0.000 0.822 10 A HN 0.415 nan 8.150 nan 0.000 0.444 11 M N -0.625 118.976 119.600 0.001 0.000 2.200 11 M HA -0.015 4.465 4.480 0.000 0.000 0.265 11 M C 2.490 178.795 176.300 0.008 0.000 1.066 11 M CA 1.355 56.649 55.300 -0.011 0.000 1.127 11 M CB -1.486 31.081 32.600 -0.055 0.000 1.379 11 M HN 0.490 nan 8.290 nan 0.000 0.420 12 A N -0.115 122.715 122.820 0.017 0.000 1.902 12 A HA -0.204 4.116 4.320 0.000 0.000 0.217 12 A C 2.152 179.778 177.584 0.070 0.000 1.181 12 A CA 1.949 54.008 52.037 0.037 0.000 0.623 12 A CB -0.738 18.280 19.000 0.030 0.000 0.818 12 A HN 0.577 nan 8.150 nan 0.000 0.443 13 E N -0.590 119.646 120.200 0.060 0.000 2.051 13 E HA -0.284 4.066 4.350 0.000 0.000 0.192 13 E C 2.241 178.908 176.600 0.111 0.000 0.991 13 E CA 1.456 57.906 56.400 0.083 0.000 0.799 13 E CB -0.190 29.541 29.700 0.053 0.000 0.748 13 E HN 0.765 nan 8.360 nan 0.000 0.449 14 Q N 0.289 120.132 119.800 0.073 0.000 2.084 14 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 14 Q C 2.278 178.328 176.000 0.084 0.000 0.978 14 Q CA 1.307 57.149 55.803 0.065 0.000 0.844 14 Q CB 0.030 28.790 28.738 0.035 0.000 0.898 14 Q HN 0.177 nan 8.270 nan 0.000 0.426 15 R N -0.903 119.649 120.500 0.086 0.000 2.091 15 R HA -0.199 4.141 4.340 0.000 0.000 0.238 15 R C 2.301 178.709 176.300 0.180 0.000 1.136 15 R CA 1.704 57.864 56.100 0.101 0.000 0.959 15 R CB -0.418 29.922 30.300 0.066 0.000 0.856 15 R HN 0.452 nan 8.270 nan 0.000 0.437 16 H N 0.800 119.938 119.070 0.115 0.000 2.357 16 H HA -0.069 4.487 4.556 0.000 0.000 0.301 16 H C 1.962 177.390 175.328 0.167 0.000 1.082 16 H CA 1.803 57.955 56.048 0.173 0.000 1.342 16 H CB 0.106 29.943 29.762 0.126 0.000 1.389 16 H HN 0.174 nan 8.280 nan 0.000 0.511 17 Q N 0.113 119.963 119.800 0.084 0.000 2.096 17 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 17 Q C 2.200 178.191 176.000 -0.014 0.000 0.982 17 Q CA 1.944 57.750 55.803 0.005 0.000 0.850 17 Q CB -0.003 28.765 28.738 0.051 0.000 0.901 17 Q HN 0.680 nan 8.270 nan 0.000 0.422 18 E N -0.142 120.088 120.200 0.051 0.000 2.106 18 E HA -0.171 4.179 4.350 0.000 0.000 0.192 18 E C 1.631 178.308 176.600 0.127 0.000 0.984 18 E CA 0.695 57.141 56.400 0.076 0.000 0.806 18 E CB -0.255 29.498 29.700 0.088 0.000 0.750 18 E HN 0.517 nan 8.360 nan 0.000 0.458 19 W N 1.321 122.598 121.300 -0.037 0.000 2.379 19 W HA -0.191 4.469 4.660 0.000 0.000 0.307 19 W C 1.842 178.361 176.519 -0.001 0.000 1.200 19 W CA 0.535 57.877 57.345 -0.006 0.000 1.297 19 W CB -0.142 29.301 29.460 -0.027 0.000 1.140 19 W HN 0.118 nan 8.180 nan 0.000 0.507 20 L N 2.011 123.016 121.223 -0.364 0.000 2.083 20 L HA -0.147 4.193 4.340 0.000 0.000 0.209 20 L C 2.823 179.503 176.870 -0.316 0.000 1.083 20 L CA 1.960 56.520 54.840 -0.466 0.000 0.752 20 L CB -1.146 40.676 42.059 -0.396 0.000 0.899 20 L HN -0.041 nan 8.230 nan 0.000 0.433 21 R N -1.573 118.820 120.500 -0.178 0.000 2.091 21 R HA -0.249 4.091 4.340 0.000 0.000 0.238 21 R C 2.369 178.590 176.300 -0.132 0.000 1.136 21 R CA 1.961 57.990 56.100 -0.118 0.000 0.959 21 R CB -0.526 29.750 30.300 -0.041 0.000 0.856 21 R HN 0.424 nan 8.270 nan 0.000 0.437 22 F N 0.582 120.387 119.950 -0.241 0.000 2.075 22 F HA -0.226 4.301 4.527 0.000 0.000 0.297 22 F C 1.951 177.539 175.800 -0.353 0.000 1.113 22 F CA 1.585 59.437 58.000 -0.246 0.000 1.218 22 F CB -0.378 38.504 39.000 -0.198 0.000 0.984 22 F HN -0.207 nan 8.300 nan 0.000 0.472 23 V N 0.695 120.223 119.914 -0.643 0.000 2.324 23 V HA -0.337 3.783 4.120 0.000 0.000 0.250 23 V C 1.937 177.758 176.094 -0.455 0.000 1.060 23 V CA 2.354 64.261 62.300 -0.654 0.000 1.042 23 V CB -0.715 30.693 31.823 -0.691 0.000 0.650 23 V HN 0.368 nan 8.190 nan 0.000 0.450 24 D N -0.682 119.506 120.400 -0.354 0.000 2.194 24 D HA -0.055 4.585 4.640 0.000 0.000 0.204 24 D C 1.899 178.065 176.300 -0.223 0.000 0.964 24 D CA 0.650 54.508 54.000 -0.237 0.000 0.846 24 D CB -0.102 40.593 40.800 -0.176 0.000 0.962 24 D HN 0.361 nan 8.370 nan 0.000 0.490 25 L N 0.628 121.688 121.223 -0.272 0.000 2.017 25 L HA -0.102 4.238 4.340 0.000 0.000 0.208 25 L C 2.055 178.757 176.870 -0.281 0.000 1.073 25 L CA 1.276 55.972 54.840 -0.240 0.000 0.745 25 L CB -0.567 41.356 42.059 -0.226 0.000 0.894 25 L HN -0.014 nan 8.230 nan 0.000 0.432 26 L N -0.119 120.826 121.223 -0.464 0.000 2.046 26 L HA -0.210 4.130 4.340 0.000 0.000 0.208 26 L C 2.557 179.358 176.870 -0.114 0.000 1.077 26 L CA 1.968 56.580 54.840 -0.380 0.000 0.747 26 L CB -0.908 40.785 42.059 -0.609 0.000 0.896 26 L HN 0.384 nan 8.230 nan 0.000 0.432 27 K N -0.578 119.750 120.400 -0.119 0.000 2.044 27 K HA -0.284 4.036 4.320 0.000 0.000 0.210 27 K C 2.114 178.708 176.600 -0.010 0.000 1.049 27 K CA 1.895 58.163 56.287 -0.031 0.000 0.927 27 K CB -0.293 32.147 32.500 -0.100 0.000 0.713 27 K HN 0.370 nan 8.250 nan 0.000 0.443 28 N N 0.407 119.068 118.700 -0.065 0.000 2.166 28 N HA -0.106 4.634 4.740 0.000 0.000 0.186 28 N C 1.484 176.974 175.510 -0.032 0.000 1.019 28 N CA 1.440 54.460 53.050 -0.049 0.000 0.856 28 N CB -0.226 38.219 38.487 -0.069 0.000 0.993 28 N HN 0.334 nan 8.380 nan 0.000 0.426 29 A N -0.536 122.247 122.820 -0.061 0.000 1.902 29 A HA -0.130 4.190 4.320 0.000 0.000 0.217 29 A C 2.000 179.572 177.584 -0.020 0.000 1.181 29 A CA 1.028 53.028 52.037 -0.063 0.000 0.623 29 A CB -1.016 17.906 19.000 -0.130 0.000 0.818 29 A HN 0.393 nan 8.150 nan 0.000 0.443 30 Y N 0.145 120.397 120.300 -0.079 0.000 2.224 30 Y HA -0.209 4.341 4.550 0.000 0.000 0.289 30 Y C 2.772 178.594 175.900 -0.130 0.000 1.146 30 Y CA 1.776 59.741 58.100 -0.224 0.000 1.182 30 Y CB -0.108 38.174 38.460 -0.296 0.000 0.983 30 Y HN 0.301 nan 8.280 nan 0.000 0.524 31 Q N -0.299 119.543 119.800 0.069 0.000 2.224 31 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 31 Q C 1.031 177.049 176.000 0.031 0.000 0.970 31 Q CA 1.073 56.893 55.803 0.028 0.000 0.865 31 Q CB -0.275 28.464 28.738 0.003 0.000 0.922 31 Q HN 0.573 nan 8.270 nan 0.000 0.445 32 N N 0.793 119.515 118.700 0.036 0.000 2.230 32 N HA -0.039 4.701 4.740 0.000 0.000 0.202 32 N C -0.571 174.975 175.510 0.060 0.000 1.119 32 N CA 0.098 53.167 53.050 0.032 0.000 0.851 32 N CB 0.573 39.066 38.487 0.010 0.000 0.990 32 N HN 0.067 nan 8.380 nan 0.000 0.497 33 D N 0.492 120.967 120.400 0.125 0.000 2.723 33 D HA -0.178 4.462 4.640 0.000 0.000 0.236 33 D C 0.138 176.497 176.300 0.099 0.000 1.138 33 D CA 0.487 54.608 54.000 0.203 0.000 0.676 33 D CB -1.160 39.713 40.800 0.121 0.000 1.069 33 D HN 0.330 nan 8.370 nan 0.000 0.430 34 L N -0.336 120.942 121.223 0.091 0.000 3.016 34 L HA 0.208 4.548 4.340 0.000 0.000 0.267 34 L C 1.877 178.685 176.870 -0.102 0.000 1.182 34 L CA -0.112 54.705 54.840 -0.040 0.000 0.997 34 L CB -0.057 41.983 42.059 -0.032 0.000 1.354 34 L HN 0.337 nan 8.230 nan 0.000 0.569 35 H N -1.146 117.753 119.070 -0.285 0.000 2.387 35 H HA -0.164 4.393 4.556 0.000 0.000 0.299 35 H C 2.022 177.183 175.328 -0.278 0.000 1.099 35 H CA 1.303 57.069 56.048 -0.469 0.000 1.315 35 H CB -0.259 28.851 29.762 -1.087 0.000 1.380 35 H HN 0.235 nan 8.280 nan 0.000 0.513 36 L N 0.888 121.773 121.223 -0.563 0.000 1.988 36 L HA -0.054 4.286 4.340 0.000 0.000 0.207 36 L C -0.123 176.648 176.870 -0.164 0.000 1.071 36 L CA 1.036 55.680 54.840 -0.328 0.000 0.744 36 L CB -1.291 40.556 42.059 -0.354 0.000 0.893 36 L HN 0.372 nan 8.230 nan 0.000 0.433 37 P HA -0.183 nan 4.420 nan 0.000 0.218 37 P C 1.820 179.089 177.300 -0.052 0.000 1.149 37 P CA 1.174 64.226 63.100 -0.080 0.000 0.817 37 P CB 0.057 31.713 31.700 -0.073 0.000 0.785 38 L N -0.482 120.702 121.223 -0.064 0.000 2.056 38 L HA -0.075 4.265 4.340 0.000 0.000 0.207 38 L C 2.459 179.343 176.870 0.022 0.000 1.078 38 L CA 1.627 56.451 54.840 -0.027 0.000 0.749 38 L CB -1.333 40.691 42.059 -0.058 0.000 0.901 38 L HN -0.188 nan 8.230 nan 0.000 0.433 39 L N -0.556 120.672 121.223 0.009 0.000 2.156 39 L HA -0.122 4.218 4.340 0.000 0.000 0.208 39 L C 2.144 179.044 176.870 0.050 0.000 1.095 39 L CA 0.589 55.468 54.840 0.066 0.000 0.770 39 L CB -0.675 41.420 42.059 0.061 0.000 0.914 39 L HN 0.325 nan 8.230 nan 0.000 0.439 40 N N 0.100 118.809 118.700 0.014 0.000 2.244 40 N HA -0.167 4.573 4.740 0.000 0.000 0.183 40 N C 1.704 177.224 175.510 0.018 0.000 1.016 40 N CA 1.030 54.086 53.050 0.010 0.000 0.866 40 N CB -0.226 38.256 38.487 -0.009 0.000 0.980 40 N HN 0.174 nan 8.380 nan 0.000 0.430 41 L N 0.213 121.449 121.223 0.022 0.000 2.023 41 L HA 0.078 4.418 4.340 0.000 0.000 0.205 41 L C 1.793 178.690 176.870 0.044 0.000 1.073 41 L CA 1.587 56.444 54.840 0.028 0.000 0.745 41 L CB -0.437 41.637 42.059 0.026 0.000 0.900 41 L HN 0.019 nan 8.230 nan 0.000 0.435 42 M N -0.784 118.862 119.600 0.076 0.000 2.447 42 M HA 0.168 4.648 4.480 0.000 0.000 0.264 42 M C 0.476 176.808 176.300 0.052 0.000 1.095 42 M CA 0.633 55.990 55.300 0.095 0.000 1.125 42 M CB -0.579 32.157 32.600 0.227 0.000 1.389 42 M HN 0.106 nan 8.290 nan 0.000 0.459 43 L N -0.035 121.220 121.223 0.053 0.000 2.333 43 L HA 0.378 4.718 4.340 0.000 0.000 0.269 43 L C 0.635 177.519 176.870 0.023 0.000 1.010 43 L CA -0.795 54.065 54.840 0.033 0.000 0.818 43 L CB 1.988 44.078 42.059 0.053 0.000 1.306 43 L HN 0.105 nan 8.230 nan 0.000 0.430 44 T N -2.382 112.180 114.554 0.013 0.000 2.816 44 T HA 0.278 4.628 4.350 0.000 0.000 0.282 44 T C -2.079 172.630 174.700 0.015 0.000 0.993 44 T CA -1.611 60.496 62.100 0.011 0.000 0.994 44 T CB 1.260 70.131 68.868 0.005 0.000 1.025 44 T HN 0.320 nan 8.240 nan 0.000 0.529 45 P HA -0.079 nan 4.420 nan 0.000 0.217 45 P C 1.377 178.685 177.300 0.014 0.000 1.150 45 P CA 1.016 64.124 63.100 0.014 0.000 0.832 45 P CB -0.043 31.663 31.700 0.010 0.000 0.787 46 D N 0.073 120.479 120.400 0.011 0.000 2.178 46 D HA -0.177 4.463 4.640 0.000 0.000 0.202 46 D C 1.513 177.821 176.300 0.013 0.000 0.974 46 D CA 1.039 55.045 54.000 0.010 0.000 0.841 46 D CB -0.624 40.180 40.800 0.006 0.000 0.953 46 D HN 0.240 nan 8.370 nan 0.000 0.478 47 E N 0.601 120.809 120.200 0.014 0.000 2.072 47 E HA -0.073 4.277 4.350 0.000 0.000 0.191 47 E C 2.429 179.047 176.600 0.031 0.000 0.985 47 E CA 0.635 57.045 56.400 0.018 0.000 0.801 47 E CB 0.071 29.779 29.700 0.013 0.000 0.750 47 E HN 0.240 nan 8.360 nan 0.000 0.452 48 R N 0.657 121.178 120.500 0.035 0.000 2.081 48 R HA -0.151 4.189 4.340 0.000 0.000 0.235 48 R C 2.375 178.698 176.300 0.039 0.000 1.131 48 R CA 1.283 57.410 56.100 0.045 0.000 0.960 48 R CB -0.198 30.128 30.300 0.042 0.000 0.856 48 R HN 0.232 nan 8.270 nan 0.000 0.436 49 E N 0.759 120.976 120.200 0.029 0.000 2.058 49 E HA -0.214 4.136 4.350 0.000 0.000 0.194 49 E C 1.937 178.552 176.600 0.025 0.000 0.997 49 E CA 1.339 57.753 56.400 0.024 0.000 0.801 49 E CB -0.045 29.666 29.700 0.018 0.000 0.746 49 E HN 0.359 nan 8.360 nan 0.000 0.450 50 A N 0.878 123.712 122.820 0.024 0.000 1.933 50 A HA -0.148 4.172 4.320 0.000 0.000 0.218 50 A C 2.203 179.806 177.584 0.030 0.000 1.175 50 A CA 1.141 53.192 52.037 0.022 0.000 0.628 50 A CB -0.608 18.402 19.000 0.016 0.000 0.814 50 A HN 0.309 nan 8.150 nan 0.000 0.444 51 L N -0.792 120.456 121.223 0.041 0.000 2.056 51 L HA -0.110 4.230 4.340 0.000 0.000 0.207 51 L C 2.867 179.769 176.870 0.054 0.000 1.078 51 L CA 1.073 55.946 54.840 0.056 0.000 0.749 51 L CB -0.850 41.255 42.059 0.077 0.000 0.901 51 L HN 0.485 nan 8.230 nan 0.000 0.433 52 G N -0.819 108.010 108.800 0.048 0.000 2.440 52 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 52 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 52 G C 1.584 176.503 174.900 0.032 0.000 1.154 52 G CA 1.432 46.557 45.100 0.042 0.000 0.767 52 G HN 0.288 nan 8.290 nan 0.000 0.552 53 T N 0.324 114.895 114.554 0.027 0.000 2.821 53 T HA -0.029 4.321 4.350 0.000 0.000 0.267 53 T C 2.487 177.200 174.700 0.021 0.000 1.046 53 T CA 0.895 63.008 62.100 0.021 0.000 1.139 53 T CB -0.106 68.772 68.868 0.017 0.000 0.871 53 T HN 0.248 nan 8.240 nan 0.000 0.454 54 R N 0.441 120.957 120.500 0.027 0.000 2.120 54 R HA -0.014 4.326 4.340 0.000 0.000 0.234 54 R C 2.413 178.731 176.300 0.031 0.000 1.123 54 R CA 0.744 56.861 56.100 0.028 0.000 0.975 54 R CB -0.561 29.759 30.300 0.034 0.000 0.866 54 R HN 0.237 nan 8.270 nan 0.000 0.446 55 V N 0.941 120.876 119.914 0.035 0.000 2.343 55 V HA -0.250 3.870 4.120 0.000 0.000 0.247 55 V C 2.253 178.355 176.094 0.014 0.000 1.051 55 V CA 1.725 64.043 62.300 0.030 0.000 1.036 55 V CB -0.424 31.420 31.823 0.035 0.000 0.654 55 V HN 0.306 nan 8.190 nan 0.000 0.451 56 R N -0.503 120.005 120.500 0.013 0.000 2.092 56 R HA -0.046 4.294 4.340 0.000 0.000 0.231 56 R C 2.241 178.544 176.300 0.005 0.000 1.119 56 R CA 1.408 57.511 56.100 0.006 0.000 0.970 56 R CB -0.364 29.940 30.300 0.007 0.000 0.864 56 R HN 0.445 nan 8.270 nan 0.000 0.440 57 I N 0.176 120.752 120.570 0.009 0.000 2.142 57 I HA -0.277 3.893 4.170 0.000 0.000 0.240 57 I C 2.258 178.379 176.117 0.008 0.000 1.078 57 I CA 1.263 62.568 61.300 0.009 0.000 1.343 57 I CB -0.278 37.729 38.000 0.012 0.000 1.046 57 I HN -0.033 nan 8.210 nan 0.000 0.405 58 V N 0.819 120.740 119.914 0.011 0.000 2.343 58 V HA -0.314 3.806 4.120 0.000 0.000 0.247 58 V C 2.499 178.592 176.094 -0.002 0.000 1.051 58 V CA 2.232 64.538 62.300 0.011 0.000 1.036 58 V CB -0.733 31.103 31.823 0.022 0.000 0.654 58 V HN 0.526 nan 8.190 nan 0.000 0.451 59 E N 0.075 120.269 120.200 -0.009 0.000 2.038 59 E HA -0.272 4.078 4.350 0.000 0.000 0.195 59 E C 2.165 178.756 176.600 -0.016 0.000 1.000 59 E CA 1.647 58.035 56.400 -0.021 0.000 0.803 59 E CB -0.077 29.609 29.700 -0.024 0.000 0.750 59 E HN 0.579 nan 8.360 nan 0.000 0.448 60 E N 0.472 120.667 120.200 -0.009 0.000 2.152 60 E HA -0.114 4.236 4.350 0.000 0.000 0.192 60 E C 2.346 178.944 176.600 -0.005 0.000 0.983 60 E CA 0.494 56.890 56.400 -0.007 0.000 0.818 60 E CB -0.128 29.570 29.700 -0.004 0.000 0.758 60 E HN 0.417 nan 8.360 nan 0.000 0.467 61 L N 0.359 121.581 121.223 -0.002 0.000 2.017 61 L HA -0.154 4.186 4.340 0.000 0.000 0.208 61 L C 2.560 179.430 176.870 -0.001 0.000 1.073 61 L CA 0.896 55.736 54.840 0.001 0.000 0.745 61 L CB -0.453 41.609 42.059 0.005 0.000 0.894 61 L HN 0.106 nan 8.230 nan 0.000 0.432 62 L N -0.564 120.656 121.223 -0.004 0.000 2.083 62 L HA -0.204 4.136 4.340 0.000 0.000 0.209 62 L C 2.793 179.657 176.870 -0.011 0.000 1.083 62 L CA 1.074 55.909 54.840 -0.007 0.000 0.752 62 L CB -0.496 41.555 42.059 -0.014 0.000 0.899 62 L HN 0.265 nan 8.230 nan 0.000 0.433 63 R N 0.423 120.915 120.500 -0.013 0.000 2.096 63 R HA -0.125 4.215 4.340 0.000 0.000 0.235 63 R C 1.535 177.830 176.300 -0.009 0.000 1.127 63 R CA 1.304 57.396 56.100 -0.014 0.000 0.968 63 R CB -0.167 30.124 30.300 -0.015 0.000 0.861 63 R HN 0.407 nan 8.270 nan 0.000 0.440 64 G N -0.415 108.381 108.800 -0.006 0.000 2.159 64 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 64 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 64 G C 0.553 175.451 174.900 -0.004 0.000 0.977 64 G CA 0.666 45.764 45.100 -0.004 0.000 0.652 64 G HN 0.525 nan 8.290 nan 0.000 0.531 65 E N -0.665 119.532 120.200 -0.005 0.000 2.075 65 E HA 0.268 4.618 4.350 0.000 0.000 0.190 65 E C 1.508 178.106 176.600 -0.003 0.000 0.969 65 E CA 0.264 56.661 56.400 -0.004 0.000 0.815 65 E CB 0.048 29.744 29.700 -0.005 0.000 0.776 65 E HN 0.623 nan 8.360 nan 0.000 0.457 66 M N 1.288 120.886 119.600 -0.003 0.000 2.250 66 M HA 0.088 4.568 4.480 0.000 0.000 0.344 66 M C 0.365 176.665 176.300 -0.001 0.000 1.150 66 M CA -0.455 54.844 55.300 -0.002 0.000 1.147 66 M CB 1.455 34.054 32.600 -0.002 0.000 1.498 66 M HN -0.042 nan 8.290 nan 0.000 0.461 67 S N 1.702 117.402 115.700 -0.001 0.000 2.600 67 S HA 0.109 4.579 4.470 0.000 0.000 0.265 67 S C 0.650 175.250 174.600 0.000 0.000 1.325 67 S CA -0.557 57.643 58.200 -0.000 0.000 1.002 67 S CB 0.876 64.076 63.200 -0.000 0.000 0.921 67 S HN 0.807 nan 8.310 nan 0.000 0.554 68 Q N 0.252 120.052 119.800 0.001 0.000 2.167 68 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 68 Q C 2.329 178.329 176.000 0.001 0.000 0.970 68 Q CA 1.285 57.089 55.803 0.001 0.000 0.855 68 Q CB -0.199 28.540 28.738 0.002 0.000 0.911 68 Q HN 0.792 nan 8.270 nan 0.000 0.438 69 R N 1.170 121.670 120.500 0.001 0.000 2.075 69 R HA -0.135 4.206 4.340 0.000 0.000 0.232 69 R C 1.783 178.084 176.300 0.001 0.000 1.126 69 R CA 1.284 57.385 56.100 0.001 0.000 0.963 69 R CB 0.153 30.453 30.300 0.000 0.000 0.858 69 R HN 0.245 nan 8.270 nan 0.000 0.435 70 E N 0.158 120.358 120.200 0.000 0.000 2.077 70 E HA -0.218 4.132 4.350 0.000 0.000 0.193 70 E C 1.858 178.459 176.600 0.001 0.000 0.989 70 E CA 1.133 57.533 56.400 0.000 0.000 0.800 70 E CB -0.086 29.614 29.700 -0.000 0.000 0.746 70 E HN 0.172 nan 8.360 nan 0.000 0.452 71 L N 1.946 123.170 121.223 0.001 0.000 1.994 71 L HA -0.224 4.116 4.340 0.000 0.000 0.208 71 L C 2.323 179.194 176.870 0.002 0.000 1.071 71 L CA 2.040 56.881 54.840 0.001 0.000 0.745 71 L CB -0.535 41.525 42.059 0.002 0.000 0.892 71 L HN -0.034 nan 8.230 nan 0.000 0.431 72 K N -0.990 119.411 120.400 0.002 0.000 2.074 72 K HA -0.231 4.089 4.320 0.000 0.000 0.209 72 K C 1.775 178.376 176.600 0.002 0.000 1.048 72 K CA 2.028 58.316 56.287 0.002 0.000 0.926 72 K CB -0.335 32.166 32.500 0.002 0.000 0.713 72 K HN 0.368 nan 8.250 nan 0.000 0.444 73 N N 0.750 119.451 118.700 0.002 0.000 2.216 73 N HA -0.141 4.599 4.740 0.000 0.000 0.183 73 N C 1.713 177.224 175.510 0.002 0.000 1.017 73 N CA 1.395 54.446 53.050 0.002 0.000 0.861 73 N CB -0.174 38.314 38.487 0.001 0.000 0.986 73 N HN 0.409 nan 8.380 nan 0.000 0.428 74 E N 1.131 121.332 120.200 0.002 0.000 2.110 74 E HA -0.024 4.326 4.350 0.000 0.000 0.193 74 E C 1.484 178.085 176.600 0.003 0.000 0.988 74 E CA 1.013 57.414 56.400 0.002 0.000 0.804 74 E CB -0.181 29.520 29.700 0.001 0.000 0.745 74 E HN 0.325 nan 8.360 nan 0.000 0.458 75 L N -1.006 120.219 121.223 0.003 0.000 2.607 75 L HA 0.343 4.683 4.340 0.000 0.000 0.228 75 L C 1.308 178.180 176.870 0.005 0.000 1.123 75 L CA 0.173 55.016 54.840 0.005 0.000 0.890 75 L CB 0.041 42.104 42.059 0.005 0.000 1.103 75 L HN 0.367 nan 8.230 nan 0.000 0.468 76 G N 1.059 109.861 108.800 0.004 0.000 2.249 76 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 76 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 76 G C 0.279 175.182 174.900 0.004 0.000 1.036 76 G CA 0.328 45.430 45.100 0.003 0.000 0.824 76 G HN 0.512 nan 8.290 nan 0.000 0.504 77 A N -0.626 122.196 122.820 0.004 0.000 2.282 77 A HA 0.913 5.233 4.320 0.000 0.000 0.319 77 A C 0.976 178.561 177.584 0.003 0.000 1.121 77 A CA 0.359 52.398 52.037 0.004 0.000 0.836 77 A CB 1.036 20.039 19.000 0.005 0.000 1.146 77 A HN 1.692 nan 8.150 nan 0.000 0.494 78 G N -0.407 108.395 108.800 0.002 0.000 2.503 78 G HA2 0.420 4.380 3.960 0.000 0.000 0.257 78 G HA3 0.420 4.380 3.960 0.000 0.000 0.257 78 G C 0.777 175.678 174.900 0.001 0.000 1.214 78 G CA -0.490 44.611 45.100 0.001 0.000 0.839 78 G HN 0.658 nan 8.290 nan 0.000 0.559 79 I N 1.476 122.046 120.570 0.001 0.000 2.194 79 I HA -0.309 3.861 4.170 0.000 0.000 0.246 79 I C 2.997 179.115 176.117 0.001 0.000 1.093 79 I CA 1.722 63.023 61.300 0.001 0.000 1.355 79 I CB -0.097 37.903 38.000 0.000 0.000 1.046 79 I HN 0.551 nan 8.210 nan 0.000 0.413 80 A N -0.061 122.760 122.820 0.000 0.000 1.968 80 A HA -0.150 4.170 4.320 0.000 0.000 0.217 80 A C 2.347 179.931 177.584 0.000 0.000 1.169 80 A CA 2.025 54.062 52.037 -0.000 0.000 0.638 80 A CB -0.851 18.148 19.000 -0.001 0.000 0.812 80 A HN 0.365 nan 8.150 nan 0.000 0.446 81 T N 0.651 115.205 114.554 0.001 0.000 2.746 81 T HA -0.105 4.245 4.350 0.000 0.000 0.267 81 T C 1.772 176.474 174.700 0.004 0.000 1.039 81 T CA 1.464 63.566 62.100 0.002 0.000 1.142 81 T CB -0.275 68.595 68.868 0.003 0.000 0.866 81 T HN 0.328 nan 8.240 nan 0.000 0.444 82 I N 1.680 122.252 120.570 0.004 0.000 2.226 82 I HA -0.116 4.054 4.170 0.000 0.000 0.245 82 I C 2.623 178.743 176.117 0.004 0.000 1.100 82 I CA 1.440 62.743 61.300 0.004 0.000 1.374 82 I CB -1.962 36.040 38.000 0.004 0.000 1.057 82 I HN 0.242 nan 8.210 nan 0.000 0.413 83 T N 0.837 115.393 114.554 0.003 0.000 2.720 83 T HA -0.183 4.167 4.350 0.000 0.000 0.268 83 T C 2.131 176.832 174.700 0.003 0.000 1.037 83 T CA 1.385 63.486 62.100 0.002 0.000 1.144 83 T CB -0.195 68.674 68.868 0.001 0.000 0.864 83 T HN 0.279 nan 8.240 nan 0.000 0.444 84 R N 0.257 120.758 120.500 0.002 0.000 2.096 84 R HA -0.009 4.331 4.340 0.000 0.000 0.235 84 R C 2.855 179.158 176.300 0.005 0.000 1.127 84 R CA 1.245 57.346 56.100 0.002 0.000 0.968 84 R CB -0.635 29.665 30.300 -0.001 0.000 0.861 84 R HN 0.440 nan 8.270 nan 0.000 0.440 85 G N -0.408 108.396 108.800 0.007 0.000 2.421 85 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 85 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 85 G C 1.407 176.314 174.900 0.013 0.000 1.171 85 G CA 0.907 46.014 45.100 0.012 0.000 0.775 85 G HN 0.336 nan 8.290 nan 0.000 0.543 86 S N 0.822 116.527 115.700 0.010 0.000 2.370 86 S HA -0.171 4.299 4.470 0.000 0.000 0.226 86 S C 2.381 176.987 174.600 0.010 0.000 1.033 86 S CA 1.763 59.968 58.200 0.009 0.000 1.011 86 S CB -0.400 62.804 63.200 0.007 0.000 0.852 86 S HN 0.397 nan 8.310 nan 0.000 0.457 87 N N 1.251 119.956 118.700 0.008 0.000 2.120 87 N HA -0.016 4.724 4.740 0.000 0.000 0.188 87 N C 1.905 177.421 175.510 0.010 0.000 1.024 87 N CA 1.481 54.535 53.050 0.007 0.000 0.852 87 N CB -0.814 37.675 38.487 0.004 0.000 1.003 87 N HN 0.355 nan 8.380 nan 0.000 0.424 88 S N 0.584 116.291 115.700 0.012 0.000 2.406 88 S HA 0.015 4.485 4.470 0.000 0.000 0.228 88 S C 1.799 176.414 174.600 0.025 0.000 1.020 88 S CA 0.216 58.426 58.200 0.017 0.000 0.965 88 S CB -0.075 63.136 63.200 0.018 0.000 0.798 88 S HN 0.124 nan 8.310 nan 0.000 0.488 89 L N 1.933 123.171 121.223 0.025 0.000 2.072 89 L HA 0.090 4.430 4.340 0.000 0.000 0.205 89 L C 1.936 178.821 176.870 0.026 0.000 1.079 89 L CA 1.699 56.557 54.840 0.029 0.000 0.752 89 L CB -0.597 41.477 42.059 0.025 0.000 0.906 89 L HN 0.123 nan 8.230 nan 0.000 0.436 90 K N -0.980 119.431 120.400 0.019 0.000 2.209 90 K HA -0.070 4.250 4.320 0.000 0.000 0.204 90 K C 1.785 178.396 176.600 0.018 0.000 1.048 90 K CA 1.218 57.515 56.287 0.017 0.000 0.940 90 K CB -0.198 32.309 32.500 0.012 0.000 0.729 90 K HN 0.365 nan 8.250 nan 0.000 0.451 91 A N 0.856 123.687 122.820 0.019 0.000 2.238 91 A HA 0.310 4.630 4.320 0.000 0.000 0.210 91 A C 0.798 178.397 177.584 0.025 0.000 1.179 91 A CA 0.006 52.054 52.037 0.019 0.000 0.827 91 A CB 0.066 19.075 19.000 0.015 0.000 0.856 91 A HN 0.234 nan 8.150 nan 0.000 0.488 92 A N 1.405 124.244 122.820 0.033 0.000 2.511 92 A HA 0.491 4.811 4.320 0.000 0.000 0.242 92 A C -2.141 175.467 177.584 0.040 0.000 1.069 92 A CA -0.897 51.166 52.037 0.043 0.000 0.763 92 A CB -0.533 18.501 19.000 0.056 0.000 1.001 92 A HN 0.263 nan 8.150 nan 0.000 0.498 93 P HA 0.068 nan 4.420 nan 0.000 0.266 93 P C 1.041 178.368 177.300 0.045 0.000 1.193 93 P CA -0.281 62.841 63.100 0.036 0.000 0.770 93 P CB 0.400 32.119 31.700 0.031 0.000 0.836 94 V N 1.748 121.686 119.914 0.039 0.000 2.407 94 V HA -0.222 3.898 4.120 0.000 0.000 0.248 94 V C 2.266 178.397 176.094 0.062 0.000 1.055 94 V CA 2.073 64.400 62.300 0.046 0.000 1.049 94 V CB -1.003 30.841 31.823 0.035 0.000 0.662 94 V HN 0.608 nan 8.190 nan 0.000 0.455 95 E N 0.406 120.638 120.200 0.053 0.000 2.058 95 E HA -0.246 4.104 4.350 0.000 0.000 0.194 95 E C 1.984 178.650 176.600 0.110 0.000 0.997 95 E CA 1.525 57.962 56.400 0.062 0.000 0.801 95 E CB -0.383 29.329 29.700 0.020 0.000 0.746 95 E HN 0.429 nan 8.360 nan 0.000 0.450 96 L N 0.962 122.243 121.223 0.097 0.000 1.989 96 L HA -0.149 4.191 4.340 0.000 0.000 0.211 96 L C 2.463 179.475 176.870 0.237 0.000 1.071 96 L CA 2.064 57.005 54.840 0.168 0.000 0.749 96 L CB -0.583 41.547 42.059 0.119 0.000 0.890 96 L HN 0.077 nan 8.230 nan 0.000 0.431 97 R N -0.931 119.657 120.500 0.146 0.000 2.091 97 R HA -0.198 4.142 4.340 0.000 0.000 0.238 97 R C 2.298 178.663 176.300 0.108 0.000 1.136 97 R CA 2.056 58.224 56.100 0.113 0.000 0.959 97 R CB -0.237 30.106 30.300 0.071 0.000 0.856 97 R HN 0.598 nan 8.270 nan 0.000 0.437 98 Q N -1.153 118.717 119.800 0.117 0.000 2.119 98 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 98 Q C 1.711 177.788 176.000 0.128 0.000 0.972 98 Q CA 1.680 57.542 55.803 0.098 0.000 0.847 98 Q CB -0.239 28.553 28.738 0.090 0.000 0.903 98 Q HN 0.468 nan 8.270 nan 0.000 0.433 99 W N 1.207 122.509 121.300 0.003 0.000 2.381 99 W HA -0.142 4.518 4.660 -0.000 0.000 0.301 99 W C 1.445 177.966 176.519 0.003 0.000 1.205 99 W CA 1.102 58.448 57.345 0.001 0.000 1.285 99 W CB -0.189 29.271 29.460 -0.000 0.000 1.133 99 W HN 0.017 nan 8.180 nan 0.000 0.521 100 L N 0.558 121.775 121.223 -0.011 0.000 2.083 100 L HA -0.224 4.116 4.340 0.000 0.000 0.209 100 L C 2.403 179.140 176.870 -0.222 0.000 1.083 100 L CA 1.861 56.564 54.840 -0.229 0.000 0.752 100 L CB -0.849 41.205 42.059 -0.008 0.000 0.899 100 L HN 0.045 nan 8.230 nan 0.000 0.433 101 E N -0.361 119.772 120.200 -0.110 0.000 2.110 101 E HA -0.245 4.105 4.350 0.000 0.000 0.193 101 E C 2.067 178.589 176.600 -0.130 0.000 0.988 101 E CA 0.946 57.293 56.400 -0.090 0.000 0.804 101 E CB -0.013 29.666 29.700 -0.036 0.000 0.745 101 E HN 0.453 nan 8.360 nan 0.000 0.458 102 E N 0.393 120.493 120.200 -0.166 0.000 2.031 102 E HA -0.174 4.176 4.350 0.000 0.000 0.193 102 E C 2.283 178.736 176.600 -0.244 0.000 0.994 102 E CA 1.810 58.107 56.400 -0.172 0.000 0.800 102 E CB 0.173 29.779 29.700 -0.155 0.000 0.752 102 E HN 0.241 nan 8.360 nan 0.000 0.447 103 V N -1.461 118.192 119.914 -0.436 0.000 2.878 103 V HA -0.017 4.103 4.120 0.000 0.000 0.250 103 V C 2.000 177.923 176.094 -0.285 0.000 1.075 103 V CA 0.865 62.910 62.300 -0.425 0.000 1.096 103 V CB -0.239 31.146 31.823 -0.730 0.000 0.724 103 V HN 0.153 nan 8.190 nan 0.000 0.467 104 L N -0.384 120.683 121.223 -0.260 0.000 2.416 104 L HA 0.355 4.695 4.340 0.000 0.000 0.216 104 L C 1.055 177.861 176.870 -0.107 0.000 1.098 104 L CA 0.346 55.089 54.840 -0.161 0.000 0.840 104 L CB 0.063 42.039 42.059 -0.138 0.000 0.981 104 L HN 0.256 nan 8.230 nan 0.000 0.462 105 L N 0.000 121.160 121.223 -0.105 0.000 2.949 105 L HA 0.000 4.340 4.340 0.000 0.000 0.249 105 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 105 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502