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 1xho_1_C DATA FIRST_RESID 2 DATA SEQUENCE VWAIRGATTV SDNTADEIVA ETQKLLKEXA EKNGLEEDDI ISIIFTVTKD DATA SEQUENCE LDAAFPAIAA RNXGWTSTAL XCXNEIDVPG SLEKCIRVXX HVNTDKDKKD DATA SEQUENCE IKHVYLNGAK VL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.687 176.094 -0.679 0.000 1.182 2 V CA 0.000 62.073 62.300 -0.379 0.000 1.235 2 V CB 0.000 31.688 31.823 -0.224 0.000 1.184 3 W N 1.988 123.293 121.300 0.008 0.000 2.992 3 W HA 0.873 5.532 4.660 -0.002 0.000 0.342 3 W C -0.067 176.406 176.519 -0.077 0.000 1.176 3 W CA -0.745 56.591 57.345 -0.015 0.000 1.118 3 W CB 2.133 31.579 29.460 -0.024 0.000 1.457 3 W HN 0.735 nan 8.180 nan 0.000 0.573 4 A N 1.559 124.488 122.820 0.181 0.000 2.350 4 A HA 0.886 5.205 4.320 -0.001 0.000 0.324 4 A C -1.223 176.389 177.584 0.048 0.000 1.118 4 A CA -0.723 51.235 52.037 -0.131 0.000 0.783 4 A CB 0.643 19.404 19.000 -0.398 0.000 1.236 4 A HN 0.540 nan 8.150 nan 0.000 0.457 5 I N 1.952 122.520 120.570 -0.002 0.000 2.406 5 I HA 0.449 4.619 4.170 -0.001 0.000 0.290 5 I C -0.013 176.159 176.117 0.092 0.000 0.999 5 I CA -0.871 60.499 61.300 0.117 0.000 1.124 5 I CB 1.560 39.566 38.000 0.012 0.000 1.289 5 I HN 0.500 nan 8.210 nan 0.000 0.441 6 R N 3.433 124.066 120.500 0.223 0.000 2.368 6 R HA 0.713 5.052 4.340 -0.001 0.000 0.302 6 R C -0.200 176.014 176.300 -0.143 0.000 1.002 6 R CA -0.505 55.563 56.100 -0.052 0.000 0.929 6 R CB 1.944 32.123 30.300 -0.202 0.000 1.073 6 R HN 0.930 nan 8.270 nan 0.000 0.464 7 G N 0.003 108.673 108.800 -0.216 0.000 2.563 7 G HA2 0.734 4.694 3.960 -0.001 0.000 0.302 7 G HA3 0.734 4.694 3.960 -0.001 0.000 0.302 7 G C -1.610 173.115 174.900 -0.290 0.000 1.301 7 G CA -0.346 44.575 45.100 -0.297 0.000 0.965 7 G HN 0.640 nan 8.290 nan 0.000 0.480 8 A N 0.161 122.785 122.820 -0.326 0.000 2.549 8 A HA 0.930 5.249 4.320 -0.001 0.000 0.297 8 A C -0.569 176.993 177.584 -0.036 0.000 1.061 8 A CA -0.452 51.512 52.037 -0.122 0.000 0.690 8 A CB 2.139 21.119 19.000 -0.033 0.000 1.287 8 A HN 1.316 nan 8.150 nan 0.000 0.402 9 T N -0.134 114.429 114.554 0.016 0.000 2.792 9 T HA 0.780 5.129 4.350 -0.001 0.000 0.303 9 T C -0.701 174.022 174.700 0.038 0.000 1.310 9 T CA 0.379 62.499 62.100 0.033 0.000 1.007 9 T CB 1.658 70.541 68.868 0.026 0.000 1.335 9 T HN 1.719 nan 8.240 nan 0.000 0.504 10 T N -0.550 114.026 114.554 0.036 0.000 2.924 10 T HA 0.825 5.174 4.350 -0.001 0.000 0.291 10 T C -0.154 174.560 174.700 0.022 0.000 1.045 10 T CA -0.597 61.520 62.100 0.029 0.000 1.015 10 T CB 1.208 70.094 68.868 0.030 0.000 1.103 10 T HN 0.944 nan 8.240 nan 0.000 0.496 11 V N -0.542 119.382 119.914 0.017 0.000 2.919 11 V HA 0.706 4.826 4.120 -0.001 0.000 0.316 11 V C 1.131 177.230 176.094 0.009 0.000 1.077 11 V CA -0.269 62.038 62.300 0.011 0.000 0.977 11 V CB 1.348 33.175 31.823 0.007 0.000 1.039 11 V HN 1.126 nan 8.190 nan 0.000 0.441 12 S N 0.174 115.878 115.700 0.007 0.000 2.425 12 S HA 0.244 4.713 4.470 -0.001 0.000 0.225 12 S C 0.643 175.245 174.600 0.004 0.000 1.024 12 S CA 0.850 59.053 58.200 0.005 0.000 0.951 12 S CB -0.660 62.542 63.200 0.004 0.000 0.796 12 S HN 1.640 nan 8.310 nan 0.000 0.498 13 D N 0.733 121.135 120.400 0.002 0.000 2.661 13 D HA 0.548 5.187 4.640 -0.001 0.000 0.228 13 D C -0.958 175.341 176.300 -0.001 0.000 1.183 13 D CA -0.909 53.092 54.000 0.001 0.000 0.844 13 D CB 0.549 nan 40.800 nan 0.000 1.555 13 D HN 0.091 nan 8.370 nan 0.000 0.453 14 N N 0.885 119.584 118.700 -0.002 0.000 2.892 14 N HA 0.235 4.974 4.740 -0.001 0.000 0.300 14 N C -0.354 175.154 175.510 -0.003 0.000 1.211 14 N CA 0.569 53.617 53.050 -0.004 0.000 1.158 14 N CB -0.439 38.045 38.487 -0.005 0.000 1.455 14 N HN 0.648 nan 8.380 nan 0.000 0.524 15 T N -2.609 111.943 114.554 -0.003 0.000 2.906 15 T HA 0.639 4.988 4.350 -0.001 0.000 0.295 15 T C 1.084 175.782 174.700 -0.004 0.000 1.061 15 T CA -0.552 61.547 62.100 -0.003 0.000 1.000 15 T CB 1.455 70.322 68.868 -0.002 0.000 1.103 15 T HN 0.080 nan 8.240 nan 0.000 0.486 16 A N 0.908 123.728 122.820 -0.002 0.000 1.972 16 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 16 A C 1.883 179.463 177.584 -0.008 0.000 1.169 16 A CA 1.514 53.550 52.037 -0.001 0.000 0.635 16 A CB -0.825 18.177 19.000 0.003 0.000 0.810 16 A HN 0.893 nan 8.150 nan 0.000 0.446 17 D N -0.430 119.965 120.400 -0.008 0.000 2.123 17 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 17 D C 1.921 178.214 176.300 -0.012 0.000 0.976 17 D CA 1.030 55.023 54.000 -0.011 0.000 0.831 17 D CB -0.160 40.635 40.800 -0.010 0.000 0.974 17 D HN 0.391 nan 8.370 nan 0.000 0.469 18 E N 0.702 120.897 120.200 -0.008 0.000 2.047 18 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 18 E C 2.533 179.129 176.600 -0.007 0.000 0.987 18 E CA 0.222 56.618 56.400 -0.006 0.000 0.799 18 E CB -0.244 29.455 29.700 -0.003 0.000 0.752 18 E HN 0.361 nan 8.360 nan 0.000 0.449 19 I N 0.665 121.230 120.570 -0.009 0.000 2.163 19 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 19 I C 2.447 178.552 176.117 -0.020 0.000 1.085 19 I CA 0.979 62.271 61.300 -0.012 0.000 1.347 19 I CB -0.257 37.733 38.000 -0.018 0.000 1.044 19 I HN -0.054 nan 8.210 nan 0.000 0.408 20 V N 0.642 120.541 119.914 -0.026 0.000 2.379 20 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 20 V C 2.599 178.671 176.094 -0.036 0.000 1.044 20 V CA 1.865 64.141 62.300 -0.039 0.000 1.036 20 V CB -0.887 30.912 31.823 -0.040 0.000 0.664 20 V HN 0.478 nan 8.190 nan 0.000 0.453 21 A N -0.434 122.370 122.820 -0.027 0.000 1.898 21 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 21 A C 2.166 179.740 177.584 -0.017 0.000 1.181 21 A CA 1.390 53.412 52.037 -0.026 0.000 0.620 21 A CB -0.372 18.616 19.000 -0.020 0.000 0.819 21 A HN 0.478 nan 8.150 nan 0.000 0.442 22 E N -0.195 120.001 120.200 -0.007 0.000 2.150 22 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 22 E C 2.049 178.658 176.600 0.016 0.000 0.985 22 E CA 1.515 57.918 56.400 0.005 0.000 0.814 22 E CB -0.778 28.929 29.700 0.010 0.000 0.752 22 E HN 0.590 nan 8.360 nan 0.000 0.466 23 T N 1.165 115.731 114.554 0.020 0.000 2.821 23 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 23 T C 1.934 176.657 174.700 0.039 0.000 1.046 23 T CA 1.301 63.435 62.100 0.057 0.000 1.139 23 T CB -0.062 68.840 68.868 0.056 0.000 0.871 23 T HN 0.187 nan 8.240 nan 0.000 0.454 24 Q N 0.934 120.724 119.800 -0.017 0.000 2.084 24 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 24 Q C 2.696 178.661 176.000 -0.058 0.000 0.978 24 Q CA 1.903 57.664 55.803 -0.071 0.000 0.844 24 Q CB -0.241 28.443 28.738 -0.090 0.000 0.898 24 Q HN 0.567 nan 8.270 nan 0.000 0.426 25 K N 0.458 120.841 120.400 -0.028 0.000 2.057 25 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 25 K C 1.780 178.382 176.600 0.003 0.000 1.049 25 K CA 1.428 57.707 56.287 -0.014 0.000 0.931 25 K CB -1.140 31.357 32.500 -0.005 0.000 0.714 25 K HN 0.298 nan 8.250 nan 0.000 0.440 26 L N 0.543 121.776 121.223 0.016 0.000 2.017 26 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 26 L C 2.439 179.338 176.870 0.048 0.000 1.073 26 L CA 1.611 56.468 54.840 0.028 0.000 0.745 26 L CB -0.379 41.702 42.059 0.035 0.000 0.894 26 L HN 0.412 nan 8.230 nan 0.000 0.432 27 L N -0.538 120.723 121.223 0.064 0.000 2.046 27 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 27 L C 2.617 179.561 176.870 0.123 0.000 1.077 27 L CA 1.483 56.395 54.840 0.120 0.000 0.747 27 L CB -0.738 41.346 42.059 0.042 0.000 0.896 27 L HN 0.275 nan 8.230 nan 0.000 0.432 28 K N 1.012 121.420 120.400 0.014 0.000 2.002 28 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 28 K C 1.061 177.704 176.600 0.070 0.000 1.048 28 K CA 1.010 57.316 56.287 0.031 0.000 0.930 28 K CB -0.289 32.196 32.500 -0.024 0.000 0.714 28 K HN 0.133 nan 8.250 nan 0.000 0.438 32 E N 1.193 121.446 120.200 0.089 0.000 2.017 32 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 32 E C 1.476 178.097 176.600 0.035 0.000 0.997 32 E CA 1.477 57.912 56.400 0.058 0.000 0.804 32 E CB -0.180 29.549 29.700 0.048 0.000 0.757 32 E HN 0.519 nan 8.360 nan 0.000 0.448 33 K N 0.488 120.905 120.400 0.027 0.000 2.281 33 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 33 K C 1.108 177.706 176.600 -0.004 0.000 1.046 33 K CA 0.732 57.025 56.287 0.010 0.000 0.938 33 K CB -0.047 32.457 32.500 0.006 0.000 0.737 33 K HN 0.128 nan 8.250 nan 0.000 0.458 34 N N -0.071 118.630 118.700 0.001 0.000 2.214 34 N HA 0.025 4.764 4.740 -0.001 0.000 0.214 34 N C 0.303 175.814 175.510 0.002 0.000 1.132 34 N CA 0.434 53.478 53.050 -0.010 0.000 0.856 34 N CB 1.344 39.817 38.487 -0.023 0.000 1.020 34 N HN 0.226 nan 8.380 nan 0.000 0.509 35 G N 1.705 110.514 108.800 0.014 0.000 2.356 35 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.296 35 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.296 35 G C -0.167 174.742 174.900 0.014 0.000 1.022 35 G CA 0.320 45.431 45.100 0.018 0.000 0.961 35 G HN 0.267 nan 8.290 nan 0.000 0.510 36 L N -0.769 120.464 121.223 0.018 0.000 2.322 36 L HA 0.676 5.015 4.340 -0.001 0.000 0.279 36 L C 0.586 177.454 176.870 -0.003 0.000 1.036 36 L CA -0.822 54.010 54.840 -0.014 0.000 0.807 36 L CB 1.556 43.589 42.059 -0.044 0.000 1.226 36 L HN 0.233 nan 8.230 nan 0.000 0.433 37 E N 0.489 120.660 120.200 -0.048 0.000 2.264 37 E HA 0.134 4.483 4.350 -0.001 0.000 0.260 37 E C 0.204 176.668 176.600 -0.227 0.000 0.961 37 E CA -0.646 55.721 56.400 -0.054 0.000 0.834 37 E CB 1.978 31.671 29.700 -0.012 0.000 1.230 37 E HN 0.569 nan 8.360 nan 0.000 0.412 38 E N 0.931 120.937 120.200 -0.324 0.000 2.171 38 E HA -0.294 4.055 4.350 -0.001 0.000 0.197 38 E C 0.734 177.162 176.600 -0.286 0.000 0.997 38 E CA 1.366 57.445 56.400 -0.536 0.000 0.810 38 E CB 0.135 29.584 29.700 -0.418 0.000 0.738 38 E HN 0.458 nan 8.360 nan 0.000 0.467 39 D N 0.771 121.077 120.400 -0.156 0.000 2.190 39 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 39 D C 1.238 177.473 176.300 -0.107 0.000 0.992 39 D CA 1.061 55.000 54.000 -0.101 0.000 0.854 39 D CB -0.184 40.580 40.800 -0.060 0.000 0.936 39 D HN 0.319 nan 8.370 nan 0.000 0.462 40 D N -0.259 120.061 120.400 -0.132 0.000 2.333 40 D HA 0.041 4.681 4.640 -0.001 0.000 0.208 40 D C 0.842 177.068 176.300 -0.123 0.000 0.984 40 D CA 0.071 54.007 54.000 -0.107 0.000 0.873 40 D CB 0.854 41.599 40.800 -0.092 0.000 0.935 40 D HN 0.284 nan 8.370 nan 0.000 0.521 41 I N 1.525 121.981 120.570 -0.191 0.000 2.352 41 I HA 0.137 4.307 4.170 -0.001 0.000 0.290 41 I C 1.467 177.515 176.117 -0.115 0.000 1.036 41 I CA -0.354 60.832 61.300 -0.190 0.000 1.336 41 I CB 1.610 39.395 38.000 -0.358 0.000 1.407 41 I HN -0.263 nan 8.210 nan 0.000 0.497 42 I N 3.875 124.413 120.570 -0.054 0.000 2.429 42 I HA -0.047 4.122 4.170 -0.001 0.000 0.247 42 I C 0.764 176.871 176.117 -0.016 0.000 1.099 42 I CA 0.782 62.066 61.300 -0.028 0.000 1.422 42 I CB 0.038 38.038 38.000 0.000 0.000 1.112 42 I HN 0.717 nan 8.210 nan 0.000 0.430 43 S N 0.131 115.840 115.700 0.014 0.000 2.565 43 S HA 0.655 5.125 4.470 -0.001 0.000 0.269 43 S C -0.940 173.679 174.600 0.031 0.000 1.153 43 S CA -0.870 57.346 58.200 0.027 0.000 0.835 43 S CB 2.061 65.266 63.200 0.009 0.000 1.122 43 S HN 0.079 nan 8.310 nan 0.000 0.462 44 I N 1.631 122.214 120.570 0.021 0.000 2.468 44 I HA 0.438 4.607 4.170 -0.001 0.000 0.285 44 I C -1.181 174.844 176.117 -0.154 0.000 1.039 44 I CA -0.689 60.544 61.300 -0.112 0.000 1.074 44 I CB 1.626 39.548 38.000 -0.129 0.000 1.228 44 I HN 0.585 nan 8.210 nan 0.000 0.436 45 I N 5.863 126.300 120.570 -0.221 0.000 2.354 45 I HA 0.411 4.580 4.170 -0.001 0.000 0.292 45 I C -0.809 175.143 176.117 -0.275 0.000 0.989 45 I CA -0.387 60.850 61.300 -0.105 0.000 1.188 45 I CB 1.200 39.200 38.000 -0.000 0.000 1.342 45 I HN 0.334 nan 8.210 nan 0.000 0.457 46 F N 3.402 123.387 119.950 0.057 0.000 2.480 46 F HA 0.559 5.085 4.527 -0.000 0.000 0.329 46 F C 0.597 176.401 175.800 0.008 0.000 1.091 46 F CA -0.630 57.391 58.000 0.035 0.000 0.972 46 F CB 2.136 41.160 39.000 0.040 0.000 1.150 46 F HN 0.345 nan 8.300 nan 0.000 0.467 47 T N -0.107 114.549 114.554 0.171 0.000 2.893 47 T HA 0.801 5.150 4.350 -0.001 0.000 0.291 47 T C -0.877 173.866 174.700 0.070 0.000 1.028 47 T CA -0.841 61.312 62.100 0.088 0.000 0.995 47 T CB 1.528 70.425 68.868 0.048 0.000 1.051 47 T HN 0.692 nan 8.240 nan 0.000 0.470 48 V N -0.567 119.361 119.914 0.023 0.000 2.914 48 V HA 0.877 4.997 4.120 -0.001 0.000 0.314 48 V C 0.298 176.391 176.094 -0.002 0.000 1.084 48 V CA -0.902 61.403 62.300 0.008 0.000 0.963 48 V CB 1.270 33.081 31.823 -0.020 0.000 1.025 48 V HN 1.257 nan 8.190 nan 0.000 0.432 49 T N -0.177 114.379 114.554 0.003 0.000 2.856 49 T HA 0.213 4.563 4.350 -0.001 0.000 0.306 49 T C 0.939 175.634 174.700 -0.009 0.000 1.062 49 T CA 0.356 62.457 62.100 0.000 0.000 1.083 49 T CB 0.815 69.687 68.868 0.006 0.000 0.984 49 T HN 1.015 nan 8.240 nan 0.000 0.542 50 K N 0.765 121.160 120.400 -0.008 0.000 2.173 50 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 50 K C 1.459 178.051 176.600 -0.013 0.000 1.046 50 K CA 2.138 58.418 56.287 -0.012 0.000 0.929 50 K CB -0.441 32.054 32.500 -0.008 0.000 0.720 50 K HN 0.845 nan 8.250 nan 0.000 0.453 51 D N -0.113 120.282 120.400 -0.008 0.000 2.371 51 D HA -0.090 4.549 4.640 -0.001 0.000 0.221 51 D C 0.144 176.437 176.300 -0.011 0.000 0.986 51 D CA 0.602 54.597 54.000 -0.007 0.000 0.899 51 D CB -0.104 40.695 40.800 -0.003 0.000 0.902 51 D HN 0.194 nan 8.370 nan 0.000 0.530 52 L N 1.128 122.342 121.223 -0.016 0.000 2.287 52 L HA 0.362 4.701 4.340 -0.001 0.000 0.287 52 L C -0.150 176.696 176.870 -0.039 0.000 1.022 52 L CA -0.516 54.310 54.840 -0.023 0.000 0.814 52 L CB 1.628 43.674 42.059 -0.021 0.000 1.217 52 L HN -0.071 nan 8.230 nan 0.000 0.420 53 D N 1.353 121.732 120.400 -0.035 0.000 2.497 53 D HA 0.056 4.695 4.640 -0.001 0.000 0.256 53 D C 1.136 177.419 176.300 -0.028 0.000 1.273 53 D CA 0.159 54.132 54.000 -0.046 0.000 0.812 53 D CB 0.517 41.297 40.800 -0.033 0.000 1.190 53 D HN 0.337 nan 8.370 nan 0.000 0.524 54 A N 0.340 123.150 122.820 -0.017 0.000 2.066 54 A HA 0.584 4.903 4.320 -0.001 0.000 0.218 54 A C 1.231 178.827 177.584 0.020 0.000 1.157 54 A CA 1.132 53.170 52.037 0.002 0.000 0.670 54 A CB -0.040 18.960 19.000 -0.000 0.000 0.804 54 A HN 0.617 nan 8.150 nan 0.000 0.453 55 A N -2.340 120.488 122.820 0.013 0.000 2.586 55 A HA 0.606 4.925 4.320 -0.001 0.000 0.290 55 A C -1.178 176.433 177.584 0.044 0.000 1.086 55 A CA -0.741 51.339 52.037 0.072 0.000 0.665 55 A CB 0.001 19.033 19.000 0.053 0.000 1.279 55 A HN 0.187 nan 8.150 nan 0.000 0.423 56 F N 0.981 120.879 119.950 -0.088 0.000 2.472 56 F HA 0.323 4.849 4.527 -0.001 0.000 0.364 56 F C -1.362 174.301 175.800 -0.227 0.000 1.090 56 F CA -1.001 56.917 58.000 -0.137 0.000 1.188 56 F CB 1.236 40.158 39.000 -0.130 0.000 1.105 56 F HN 0.389 nan 8.300 nan 0.000 0.536 57 P HA -0.207 nan 4.420 nan 0.000 0.221 57 P C 1.303 178.178 177.300 -0.708 0.000 1.145 57 P CA 1.229 64.108 63.100 -0.369 0.000 0.795 57 P CB 0.088 31.592 31.700 -0.326 0.000 0.775 58 A N -0.525 121.791 122.820 -0.840 0.000 2.076 58 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 58 A C 2.071 179.521 177.584 -0.224 0.000 1.160 58 A CA 1.193 52.838 52.037 -0.654 0.000 0.653 58 A CB -1.624 17.252 19.000 -0.207 0.000 0.801 58 A HN 0.174 nan 8.150 nan 0.000 0.455 59 I N -0.326 120.151 120.570 -0.154 0.000 2.335 59 I HA -0.314 3.855 4.170 -0.001 0.000 0.251 59 I C 2.904 178.964 176.117 -0.096 0.000 1.129 59 I CA 0.945 62.189 61.300 -0.094 0.000 1.402 59 I CB -0.300 37.661 38.000 -0.065 0.000 1.069 59 I HN 0.371 nan 8.210 nan 0.000 0.424 60 A N 0.802 123.548 122.820 -0.123 0.000 1.908 60 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 60 A C 2.559 180.061 177.584 -0.137 0.000 1.181 60 A CA 2.032 54.002 52.037 -0.111 0.000 0.627 60 A CB -0.871 18.078 19.000 -0.084 0.000 0.818 60 A HN 0.437 nan 8.150 nan 0.000 0.445 61 A N -0.784 122.003 122.820 -0.054 0.000 1.930 61 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 61 A C 2.268 179.839 177.584 -0.021 0.000 1.175 61 A CA 1.595 53.625 52.037 -0.012 0.000 0.627 61 A CB -0.469 18.755 19.000 0.374 0.000 0.815 61 A HN 0.529 nan 8.150 nan 0.000 0.443 62 R N -0.124 120.378 120.500 0.005 0.000 2.075 62 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 62 R C 0.276 176.550 176.300 -0.044 0.000 1.126 62 R CA 0.831 56.934 56.100 0.006 0.000 0.963 62 R CB -0.316 29.981 30.300 -0.006 0.000 0.858 62 R HN 0.514 nan 8.270 nan 0.000 0.435 66 W N 3.396 124.715 121.300 0.033 0.000 1.664 66 W HA 0.440 5.100 4.660 -0.001 0.000 0.428 66 W C 1.108 177.650 176.519 0.039 0.000 0.726 66 W CA -0.277 57.093 57.345 0.041 0.000 1.774 66 W CB -0.522 28.975 29.460 0.061 0.000 1.801 66 W HN 0.187 nan 8.180 nan 0.000 0.243 67 T N -3.429 111.256 114.554 0.217 0.000 3.069 67 T HA 0.078 4.427 4.350 -0.001 0.000 0.252 67 T C 0.955 175.712 174.700 0.095 0.000 1.053 67 T CA 0.038 62.214 62.100 0.127 0.000 0.964 67 T CB 0.158 69.076 68.868 0.084 0.000 1.005 67 T HN -0.005 nan 8.240 nan 0.000 0.532 68 S N 1.110 116.867 115.700 0.095 0.000 2.663 68 S HA 0.283 4.752 4.470 -0.001 0.000 0.243 68 S C 0.031 174.654 174.600 0.038 0.000 1.009 68 S CA -0.487 57.744 58.200 0.051 0.000 0.988 68 S CB 0.506 63.725 63.200 0.030 0.000 0.896 68 S HN 0.475 nan 8.310 nan 0.000 0.502 69 T N 2.647 117.243 114.554 0.069 0.000 2.829 69 T HA 0.607 4.956 4.350 -0.001 0.000 0.280 69 T C -0.064 174.687 174.700 0.084 0.000 0.999 69 T CA -0.525 61.607 62.100 0.053 0.000 0.983 69 T CB 1.621 70.514 68.868 0.042 0.000 0.968 69 T HN 0.234 nan 8.240 nan 0.000 0.446 70 A N 4.141 126.997 122.820 0.059 0.000 2.491 70 A HA 0.591 4.910 4.320 -0.001 0.000 0.261 70 A C -0.109 177.546 177.584 0.118 0.000 1.101 70 A CA -0.087 51.993 52.037 0.071 0.000 0.772 70 A CB -0.416 18.607 19.000 0.037 0.000 1.043 70 A HN 0.800 nan 8.150 nan 0.000 0.501 76 E N 1.077 121.280 120.200 0.004 0.000 2.404 76 E HA 0.212 4.561 4.350 -0.001 0.000 0.261 76 E C -0.332 176.272 176.600 0.007 0.000 1.074 76 E CA -0.346 56.061 56.400 0.011 0.000 0.917 76 E CB 0.605 30.314 29.700 0.014 0.000 0.965 76 E HN 0.463 nan 8.360 nan 0.000 0.433 77 I N 2.878 123.454 120.570 0.010 0.000 2.989 77 I HA -0.157 4.013 4.170 -0.001 0.000 0.311 77 I C -0.130 175.990 176.117 0.006 0.000 1.221 77 I CA 0.569 61.873 61.300 0.008 0.000 1.449 77 I CB 0.361 38.367 38.000 0.009 0.000 1.325 77 I HN 0.538 nan 8.210 nan 0.000 0.557 78 D N 7.478 127.880 120.400 0.004 0.000 2.352 78 D HA 0.236 4.875 4.640 -0.001 0.000 0.245 78 D C -0.973 175.329 176.300 0.004 0.000 1.224 78 D CA -0.023 53.979 54.000 0.003 0.000 0.879 78 D CB 0.666 41.467 40.800 0.001 0.000 1.057 78 D HN 0.190 nan 8.370 nan 0.000 0.491 79 V N 6.616 126.532 119.914 0.004 0.000 2.398 79 V HA 0.281 4.400 4.120 -0.001 0.000 0.282 79 V C -2.167 173.929 176.094 0.004 0.000 1.014 79 V CA -1.591 60.712 62.300 0.004 0.000 0.838 79 V CB 1.647 33.473 31.823 0.005 0.000 1.018 79 V HN 0.493 nan 8.190 nan 0.000 0.432 80 P HA 0.305 nan 4.420 nan 0.000 0.262 80 P C 1.028 178.329 177.300 0.002 0.000 1.199 80 P CA 1.243 64.345 63.100 0.002 0.000 0.763 80 P CB 0.663 32.364 31.700 0.002 0.000 0.790 81 G N 1.920 110.722 108.800 0.003 0.000 2.201 81 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.212 81 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.212 81 G C 0.423 175.326 174.900 0.004 0.000 0.994 81 G CA 0.143 45.245 45.100 0.003 0.000 0.644 81 G HN 0.747 nan 8.290 nan 0.000 0.508 82 S N 0.271 115.974 115.700 0.005 0.000 2.617 82 S HA 0.635 5.104 4.470 -0.001 0.000 0.259 82 S C 0.539 175.145 174.600 0.010 0.000 1.301 82 S CA -0.237 57.968 58.200 0.008 0.000 0.984 82 S CB 1.558 64.764 63.200 0.009 0.000 0.954 82 S HN 1.345 nan 8.310 nan 0.000 0.572 83 L N 1.448 122.680 121.223 0.015 0.000 2.584 83 L HA 0.183 4.522 4.340 -0.001 0.000 0.272 83 L C 0.257 177.137 176.870 0.017 0.000 1.195 83 L CA 0.866 55.717 54.840 0.018 0.000 0.920 83 L CB -0.714 41.361 42.059 0.027 0.000 1.173 83 L HN 0.743 nan 8.230 nan 0.000 0.489 84 E N 4.718 124.926 120.200 0.014 0.000 2.280 84 E HA 0.290 4.639 4.350 -0.001 0.000 0.261 84 E C -0.039 176.569 176.600 0.014 0.000 1.088 84 E CA -0.823 55.584 56.400 0.012 0.000 0.915 84 E CB 0.546 30.251 29.700 0.008 0.000 1.141 84 E HN 0.325 nan 8.360 nan 0.000 0.433 85 K N -0.758 119.649 120.400 0.011 0.000 3.069 85 K HA -0.195 4.124 4.320 -0.001 0.000 0.267 85 K C -0.870 175.740 176.600 0.017 0.000 1.082 85 K CA 0.403 56.697 56.287 0.011 0.000 0.782 85 K CB -2.377 30.130 32.500 0.010 0.000 1.230 85 K HN 0.552 nan 8.250 nan 0.000 0.488 86 C N 0.965 120.277 119.300 0.020 0.000 2.281 86 C HA 0.646 5.105 4.460 -0.001 0.000 0.325 86 C C 0.527 175.537 174.990 0.033 0.000 1.282 86 C CA -0.996 58.040 59.018 0.030 0.000 1.640 86 C CB -0.067 27.693 27.740 0.035 0.000 2.288 86 C HN 0.340 nan 8.230 nan 0.000 0.507 87 I N 6.767 127.362 120.570 0.041 0.000 2.321 87 I HA 0.481 4.650 4.170 -0.001 0.000 0.291 87 I C 0.339 176.490 176.117 0.057 0.000 0.998 87 I CA -0.115 61.222 61.300 0.061 0.000 1.227 87 I CB 0.745 38.791 38.000 0.076 0.000 1.368 87 I HN 0.592 nan 8.210 nan 0.000 0.466 88 R N 4.702 125.238 120.500 0.059 0.000 2.664 88 R HA 0.853 5.192 4.340 -0.001 0.000 0.286 88 R C -0.934 175.370 176.300 0.007 0.000 0.967 88 R CA -0.810 55.301 56.100 0.018 0.000 0.933 88 R CB 2.510 32.814 30.300 0.008 0.000 1.146 88 R HN 0.341 nan 8.270 nan 0.000 0.468 93 V N 0.296 120.244 119.914 0.056 0.000 3.078 93 V HA 0.665 4.784 4.120 -0.001 0.000 0.311 93 V C -0.660 175.434 176.094 0.000 0.000 1.138 93 V CA -0.955 61.348 62.300 0.005 0.000 1.007 93 V CB 2.579 34.394 31.823 -0.013 0.000 1.045 93 V HN 0.688 nan 8.190 nan 0.000 0.432 94 N N 1.829 120.514 118.700 -0.025 0.000 2.422 94 N HA 0.676 5.415 4.740 -0.001 0.000 0.266 94 N C -0.535 174.969 175.510 -0.010 0.000 1.007 94 N CA 0.114 53.145 53.050 -0.033 0.000 0.941 94 N CB 1.643 40.103 38.487 -0.044 0.000 1.115 94 N HN 1.042 nan 8.380 nan 0.000 0.492 95 T N -0.451 114.113 114.554 0.016 0.000 2.868 95 T HA 0.179 4.528 4.350 -0.001 0.000 0.306 95 T C -0.261 174.482 174.700 0.072 0.000 1.224 95 T CA -0.666 61.466 62.100 0.052 0.000 1.012 95 T CB 0.942 69.868 68.868 0.096 0.000 1.221 95 T HN 0.491 nan 8.240 nan 0.000 0.499 96 D N 1.267 121.705 120.400 0.062 0.000 2.349 96 D HA 0.138 4.777 4.640 -0.001 0.000 0.214 96 D C 0.315 176.666 176.300 0.086 0.000 1.063 96 D CA -0.075 53.964 54.000 0.065 0.000 0.847 96 D CB 0.280 41.101 40.800 0.035 0.000 0.933 96 D HN 0.133 nan 8.370 nan 0.000 0.513 97 K N 1.249 121.707 120.400 0.096 0.000 2.202 97 K HA 0.165 4.484 4.320 -0.001 0.000 0.264 97 K C 0.185 176.851 176.600 0.111 0.000 1.010 97 K CA -0.374 55.954 56.287 0.068 0.000 0.940 97 K CB 0.747 33.260 32.500 0.021 0.000 0.983 97 K HN 0.101 nan 8.250 nan 0.000 0.475 98 D N 1.492 121.897 120.400 0.009 0.000 2.313 98 D HA 0.013 4.652 4.640 -0.001 0.000 0.247 98 D C 1.220 177.284 176.300 -0.394 0.000 1.094 98 D CA -0.067 53.887 54.000 -0.076 0.000 0.925 98 D CB 1.179 41.938 40.800 -0.069 0.000 1.188 98 D HN 0.338 nan 8.370 nan 0.000 0.430 99 K N 1.541 121.404 120.400 -0.895 0.000 2.059 99 K HA -0.236 4.083 4.320 -0.001 0.000 0.212 99 K C 1.808 178.090 176.600 -0.531 0.000 1.050 99 K CA 1.695 57.277 56.287 -1.175 0.000 0.927 99 K CB 0.046 31.659 32.500 -1.478 0.000 0.714 99 K HN 0.388 nan 8.250 nan 0.000 0.447 100 K N -0.478 119.709 120.400 -0.355 0.000 2.280 100 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 100 K C 0.773 177.273 176.600 -0.166 0.000 1.047 100 K CA 1.784 57.948 56.287 -0.205 0.000 0.942 100 K CB 0.094 32.509 32.500 -0.141 0.000 0.739 100 K HN 0.140 nan 8.250 nan 0.000 0.457 101 D N 0.950 121.242 120.400 -0.180 0.000 2.327 101 D HA 0.067 4.706 4.640 -0.001 0.000 0.205 101 D C 0.684 176.892 176.300 -0.155 0.000 0.989 101 D CA 0.098 54.020 54.000 -0.130 0.000 0.873 101 D CB 0.155 40.901 40.800 -0.091 0.000 0.955 101 D HN 0.124 nan 8.370 nan 0.000 0.515 102 I N 1.855 122.289 120.570 -0.227 0.000 2.775 102 I HA -0.107 4.062 4.170 -0.001 0.000 0.290 102 I C 0.668 176.580 176.117 -0.340 0.000 1.203 102 I CA 0.455 61.589 61.300 -0.278 0.000 1.433 102 I CB 0.000 37.779 38.000 -0.368 0.000 1.354 102 I HN -0.334 nan 8.210 nan 0.000 0.579 103 K N 5.999 126.236 120.400 -0.272 0.000 2.316 103 K HA 0.306 4.625 4.320 -0.001 0.000 0.267 103 K C -0.149 176.318 176.600 -0.222 0.000 1.025 103 K CA -0.700 55.466 56.287 -0.200 0.000 0.896 103 K CB 0.807 33.259 32.500 -0.079 0.000 1.124 103 K HN 0.427 nan 8.250 nan 0.000 0.451 104 H N 0.203 119.288 119.070 0.025 0.000 2.562 104 H HA 0.356 4.911 4.556 -0.002 0.000 0.352 104 H C -0.006 175.329 175.328 0.012 0.000 1.125 104 H CA -0.449 55.604 56.048 0.009 0.000 1.379 104 H CB 1.313 31.139 29.762 0.107 0.000 1.464 104 H HN 0.204 nan 8.280 nan 0.000 0.563 105 V N 4.045 123.921 119.914 -0.063 0.000 2.487 105 V HA 0.193 4.312 4.120 -0.001 0.000 0.298 105 V C -0.963 174.916 176.094 -0.359 0.000 1.028 105 V CA -0.702 61.548 62.300 -0.082 0.000 0.860 105 V CB 0.918 32.709 31.823 -0.053 0.000 0.991 105 V HN 0.603 nan 8.190 nan 0.000 0.427 106 Y N 5.224 125.549 120.300 0.042 0.000 2.326 106 Y HA 0.702 5.251 4.550 -0.001 0.000 0.331 106 Y C -0.124 175.791 175.900 0.025 0.000 0.962 106 Y CA -0.520 57.598 58.100 0.030 0.000 1.167 106 Y CB 1.610 40.083 38.460 0.023 0.000 1.148 106 Y HN 0.427 nan 8.280 nan 0.000 0.463 107 L N 2.895 124.180 121.223 0.104 0.000 2.319 107 L HA 0.545 4.885 4.340 -0.001 0.000 0.267 107 L C -0.143 176.768 176.870 0.068 0.000 1.011 107 L CA -1.025 53.859 54.840 0.073 0.000 0.818 107 L CB 1.492 43.575 42.059 0.040 0.000 1.316 107 L HN 0.760 nan 8.230 nan 0.000 0.432 108 N N 0.835 119.566 118.700 0.052 0.000 1.202 108 N HA -0.246 4.494 4.740 -0.001 0.000 0.108 108 N C 1.029 176.568 175.510 0.048 0.000 0.816 108 N CA 1.589 54.664 53.050 0.042 0.000 0.848 108 N CB -1.170 37.337 38.487 0.033 0.000 0.972 108 N HN 1.014 nan 8.380 nan 0.000 0.645 109 G N -0.476 108.348 108.800 0.041 0.000 2.501 109 G HA2 0.041 4.000 3.960 -0.001 0.000 0.220 109 G HA3 0.041 4.000 3.960 -0.001 0.000 0.220 109 G C 1.345 176.279 174.900 0.057 0.000 1.114 109 G CA 1.833 46.957 45.100 0.040 0.000 0.757 109 G HN 0.888 nan 8.290 nan 0.000 0.559 110 A N 0.438 123.307 122.820 0.082 0.000 2.168 110 A HA 0.122 4.441 4.320 -0.001 0.000 0.215 110 A C 2.173 179.865 177.584 0.181 0.000 1.152 110 A CA 1.424 53.543 52.037 0.135 0.000 0.716 110 A CB -0.255 18.835 19.000 0.151 0.000 0.794 110 A HN 0.388 nan 8.150 nan 0.000 0.465 111 K N -0.401 120.077 120.400 0.129 0.000 2.160 111 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 111 K C 1.581 178.178 176.600 -0.005 0.000 1.047 111 K CA 1.372 57.710 56.287 0.086 0.000 0.930 111 K CB -0.294 32.243 32.500 0.061 0.000 0.720 111 K HN 0.333 nan 8.250 nan 0.000 0.450 112 V N 1.861 121.779 119.914 0.005 0.000 2.720 112 V HA -0.162 3.957 4.120 -0.001 0.000 0.256 112 V C 1.370 177.430 176.094 -0.056 0.000 1.082 112 V CA 1.124 63.410 62.300 -0.023 0.000 1.101 112 V CB -0.580 31.241 31.823 -0.003 0.000 0.693 112 V HN 0.185 nan 8.190 nan 0.000 0.479 113 L N 0.000 121.191 121.223 -0.053 0.000 2.949 113 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 113 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 113 L CB 0.000 42.086 42.059 0.045 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502