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 2od6_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEPKFTSFTT ADFINDVDXE LFIDAVEKTA PVWVKEXKSR GLLKFSXNRV DATA SEQUENCE WNKGEVFRVV XTYEYKDRAS FEANIAYLED TFGKNPVFLQ LVTTAKFTTS DATA SEQUENCE RCLVVXEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.054 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 E N 2.376 122.613 120.200 0.063 0.000 2.207 3 E HA 0.572 4.923 4.350 0.001 0.000 0.250 3 E C -2.638 174.027 176.600 0.109 0.000 0.890 3 E CA -1.935 54.522 56.400 0.094 0.000 0.749 3 E CB 1.309 31.062 29.700 0.087 0.000 1.193 3 E HN 0.465 nan 8.360 nan 0.000 0.423 4 P HA 0.157 nan 4.420 nan 0.000 0.272 4 P C -0.756 176.657 177.300 0.189 0.000 1.223 4 P CA -0.271 62.881 63.100 0.087 0.000 0.784 4 P CB 0.840 32.528 31.700 -0.020 0.000 0.923 5 K N 1.017 121.487 120.400 0.118 0.000 2.154 5 K HA 0.444 4.765 4.320 0.001 0.000 0.264 5 K C -0.450 176.230 176.600 0.133 0.000 1.008 5 K CA -0.225 56.184 56.287 0.203 0.000 0.937 5 K CB 0.409 32.985 32.500 0.127 0.000 1.002 5 K HN 0.294 nan 8.250 nan 0.000 0.469 6 F N 0.280 120.271 119.950 0.069 0.000 2.495 6 F HA 0.349 4.876 4.527 0.001 0.000 0.327 6 F C 0.043 175.895 175.800 0.087 0.000 1.103 6 F CA -0.484 57.532 58.000 0.025 0.000 0.949 6 F CB 2.306 41.282 39.000 -0.040 0.000 1.142 6 F HN 0.309 nan 8.300 nan 0.000 0.457 7 T N 1.536 116.135 114.554 0.075 0.000 2.916 7 T HA 0.525 4.875 4.350 0.001 0.000 0.298 7 T C -0.909 173.673 174.700 -0.197 0.000 1.031 7 T CA -0.851 61.187 62.100 -0.103 0.000 0.993 7 T CB 1.686 70.398 68.868 -0.260 0.000 1.045 7 T HN 0.407 nan 8.240 nan 0.000 0.454 8 S N 1.789 117.383 115.700 -0.177 0.000 2.501 8 S HA 0.739 5.209 4.470 0.001 0.000 0.301 8 S C -1.208 173.220 174.600 -0.286 0.000 1.096 8 S CA -0.699 57.462 58.200 -0.066 0.000 1.063 8 S CB 0.534 63.899 63.200 0.275 0.000 1.042 8 S HN 0.526 nan 8.310 nan 0.000 0.494 9 F N 1.315 121.380 119.950 0.191 0.000 2.445 9 F HA 0.376 4.903 4.527 0.000 0.000 0.348 9 F C 0.519 176.419 175.800 0.165 0.000 1.125 9 F CA -0.603 57.480 58.000 0.139 0.000 0.983 9 F CB 1.545 40.580 39.000 0.059 0.000 1.198 9 F HN 0.306 nan 8.300 nan 0.000 0.436 10 T N 2.027 116.791 114.554 0.351 0.000 2.756 10 T HA 0.352 4.702 4.350 0.001 0.000 0.290 10 T C -0.021 174.811 174.700 0.220 0.000 0.985 10 T CA -0.546 61.737 62.100 0.306 0.000 0.955 10 T CB 0.925 70.040 68.868 0.411 0.000 0.930 10 T HN 0.401 nan 8.240 nan 0.000 0.451 11 T N 3.365 117.996 114.554 0.128 0.000 2.744 11 T HA 0.595 4.946 4.350 0.001 0.000 0.291 11 T C 0.029 174.641 174.700 -0.146 0.000 0.957 11 T CA -0.569 61.539 62.100 0.013 0.000 1.002 11 T CB 0.801 69.661 68.868 -0.013 0.000 0.919 11 T HN 0.686 nan 8.240 nan 0.000 0.468 12 A N 3.261 125.911 122.820 -0.284 0.000 2.287 12 A HA 0.620 4.941 4.320 0.001 0.000 0.317 12 A C -0.617 176.553 177.584 -0.689 0.000 1.220 12 A CA -0.766 50.764 52.037 -0.846 0.000 0.835 12 A CB 0.696 19.121 19.000 -0.958 0.000 1.180 12 A HN 0.748 nan 8.150 nan 0.000 0.500 13 D N 1.580 121.477 120.400 -0.837 0.000 2.278 13 D HA 0.664 5.304 4.640 0.001 0.000 0.245 13 D C -1.102 174.769 176.300 -0.715 0.000 1.052 13 D CA 0.075 53.774 54.000 -0.501 0.000 0.834 13 D CB 0.630 41.261 40.800 -0.283 0.000 1.194 13 D HN 0.272 nan 8.370 nan 0.000 0.481 14 F N 3.343 123.260 119.950 -0.056 0.000 2.538 14 F HA 0.336 4.864 4.527 0.001 0.000 0.325 14 F C 1.341 177.191 175.800 0.083 0.000 1.066 14 F CA -1.063 56.927 58.000 -0.017 0.000 0.946 14 F CB 1.079 40.073 39.000 -0.011 0.000 1.199 14 F HN 0.250 nan 8.300 nan 0.000 0.473 15 I N 1.151 121.839 120.570 0.196 0.000 2.286 15 I HA -0.199 3.972 4.170 0.001 0.000 0.248 15 I C 0.399 176.569 176.117 0.089 0.000 1.115 15 I CA 1.364 62.744 61.300 0.134 0.000 1.392 15 I CB -1.474 36.565 38.000 0.066 0.000 1.065 15 I HN 0.726 nan 8.210 nan 0.000 0.418 16 N N -1.828 116.774 118.700 -0.163 0.000 3.039 16 N HA 0.095 4.835 4.740 0.001 0.000 0.257 16 N C 0.068 174.936 175.510 -1.071 0.000 1.497 16 N CA -0.594 51.983 53.050 -0.788 0.000 0.861 16 N CB 0.501 38.762 38.487 -0.376 0.000 1.479 16 N HN -0.267 nan 8.380 nan 0.000 0.547 17 D N -0.668 118.976 120.400 -1.260 0.000 2.117 17 D HA -0.037 4.603 4.640 0.001 0.000 0.198 17 D C 1.475 177.589 176.300 -0.310 0.000 0.982 17 D CA 1.065 54.678 54.000 -0.645 0.000 0.828 17 D CB 0.066 40.658 40.800 -0.347 0.000 0.967 17 D HN 0.332 nan 8.370 nan 0.000 0.464 18 V N 0.924 120.690 119.914 -0.247 0.000 2.252 18 V HA -0.206 3.914 4.120 0.001 0.000 0.249 18 V C 0.795 176.816 176.094 -0.122 0.000 1.056 18 V CA 1.490 63.708 62.300 -0.136 0.000 1.022 18 V CB -0.540 31.228 31.823 -0.091 0.000 0.641 18 V HN 0.268 nan 8.190 nan 0.000 0.445 22 L N 1.488 122.686 121.223 -0.042 0.000 2.012 22 L HA -0.019 4.321 4.340 0.001 0.000 0.210 22 L C 2.260 179.176 176.870 0.078 0.000 1.073 22 L CA 1.925 56.781 54.840 0.027 0.000 0.748 22 L CB -0.787 41.306 42.059 0.055 0.000 0.891 22 L HN 0.187 nan 8.230 nan 0.000 0.431 23 F N 0.096 119.999 119.950 -0.077 0.000 2.046 23 F HA -0.254 4.274 4.527 0.001 0.000 0.297 23 F C 2.302 178.110 175.800 0.014 0.000 1.123 23 F CA 2.103 60.103 58.000 0.000 0.000 1.199 23 F CB -0.460 38.533 39.000 -0.011 0.000 0.972 23 F HN 0.085 nan 8.300 nan 0.000 0.474 24 I N 0.402 120.939 120.570 -0.054 0.000 2.151 24 I HA -0.372 3.799 4.170 0.001 0.000 0.243 24 I C 2.089 178.151 176.117 -0.091 0.000 1.080 24 I CA 1.832 63.075 61.300 -0.096 0.000 1.339 24 I CB -0.702 37.308 38.000 0.017 0.000 1.039 24 I HN 0.170 nan 8.210 nan 0.000 0.409 25 D N 0.931 121.306 120.400 -0.042 0.000 2.117 25 D HA -0.152 4.489 4.640 0.001 0.000 0.197 25 D C 2.226 178.520 176.300 -0.010 0.000 0.987 25 D CA 1.604 55.597 54.000 -0.011 0.000 0.829 25 D CB -0.238 40.565 40.800 0.006 0.000 0.961 25 D HN 0.387 nan 8.370 nan 0.000 0.460 26 A N 0.575 123.377 122.820 -0.029 0.000 1.873 26 A HA -0.128 4.193 4.320 0.001 0.000 0.215 26 A C 2.545 180.113 177.584 -0.027 0.000 1.186 26 A CA 1.298 53.335 52.037 -0.000 0.000 0.616 26 A CB -0.803 18.215 19.000 0.030 0.000 0.823 26 A HN 0.136 nan 8.150 nan 0.000 0.442 27 V N 0.190 119.987 119.914 -0.194 0.000 2.287 27 V HA -0.303 3.818 4.120 0.001 0.000 0.248 27 V C 2.451 178.643 176.094 0.163 0.000 1.053 27 V CA 2.414 64.645 62.300 -0.115 0.000 1.027 27 V CB -0.913 30.663 31.823 -0.412 0.000 0.646 27 V HN 0.631 nan 8.190 nan 0.000 0.447 28 E N -0.192 120.046 120.200 0.063 0.000 2.072 28 E HA -0.265 4.085 4.350 0.001 0.000 0.191 28 E C 2.253 178.874 176.600 0.034 0.000 0.985 28 E CA 1.320 57.756 56.400 0.061 0.000 0.801 28 E CB -0.133 29.589 29.700 0.037 0.000 0.750 28 E HN 0.375 nan 8.360 nan 0.000 0.452 29 K N 0.496 120.922 120.400 0.044 0.000 2.097 29 K HA -0.108 4.212 4.320 0.001 0.000 0.206 29 K C 1.998 178.628 176.600 0.049 0.000 1.049 29 K CA 1.865 58.176 56.287 0.039 0.000 0.933 29 K CB -0.303 32.228 32.500 0.051 0.000 0.717 29 K HN 0.197 nan 8.250 nan 0.000 0.442 30 T N -2.849 111.776 114.554 0.118 0.000 3.081 30 T HA 0.278 4.628 4.350 0.001 0.000 0.250 30 T C 1.798 176.490 174.700 -0.013 0.000 1.100 30 T CA 0.400 62.598 62.100 0.163 0.000 1.038 30 T CB 0.026 69.091 68.868 0.327 0.000 0.962 30 T HN 0.136 nan 8.240 nan 0.000 0.516 31 A N 3.159 125.835 122.820 -0.240 0.000 1.927 31 A HA -0.028 4.292 4.320 0.001 0.000 0.220 31 A C 0.249 177.375 177.584 -0.764 0.000 1.185 31 A CA 1.555 52.996 52.037 -0.994 0.000 0.639 31 A CB -1.759 16.850 19.000 -0.651 0.000 0.820 31 A HN 0.470 nan 8.150 nan 0.000 0.451 32 P HA -0.113 nan 4.420 nan 0.000 0.218 32 P C 1.482 178.665 177.300 -0.195 0.000 1.146 32 P CA 1.379 64.334 63.100 -0.241 0.000 0.813 32 P CB -0.044 31.579 31.700 -0.129 0.000 0.778 33 V N -0.449 119.376 119.914 -0.148 0.000 2.341 33 V HA -0.095 4.025 4.120 0.001 0.000 0.240 33 V C 2.299 178.408 176.094 0.024 0.000 1.035 33 V CA 1.539 63.828 62.300 -0.019 0.000 1.033 33 V CB -1.488 30.393 31.823 0.096 0.000 0.678 33 V HN 0.243 nan 8.190 nan 0.000 0.464 34 W N 0.074 121.431 121.300 0.094 0.000 2.467 34 W HA -0.008 4.653 4.660 0.002 0.000 0.275 34 W C 1.683 178.218 176.519 0.027 0.000 1.239 34 W CA 1.026 58.475 57.345 0.174 0.000 1.266 34 W CB -1.218 28.444 29.460 0.336 0.000 1.112 34 W HN 0.130 nan 8.180 nan 0.000 0.576 35 V N 2.200 121.799 119.914 -0.524 0.000 2.358 35 V HA -0.300 3.820 4.120 0.001 0.000 0.246 35 V C 2.797 178.785 176.094 -0.178 0.000 1.047 35 V CA 2.505 64.551 62.300 -0.422 0.000 1.035 35 V CB -1.036 30.383 31.823 -0.674 0.000 0.658 35 V HN 0.121 nan 8.190 nan 0.000 0.452 36 K N 0.073 120.365 120.400 -0.179 0.000 2.063 36 K HA -0.161 4.160 4.320 0.001 0.000 0.208 36 K C 1.171 177.704 176.600 -0.112 0.000 1.048 36 K CA 1.162 57.379 56.287 -0.117 0.000 0.928 36 K CB 0.003 32.443 32.500 -0.099 0.000 0.713 36 K HN 0.428 nan 8.250 nan 0.000 0.442 40 S N 1.719 117.400 115.700 -0.031 0.000 2.440 40 S HA -0.138 4.332 4.470 0.001 0.000 0.240 40 S C 1.567 176.153 174.600 -0.023 0.000 1.014 40 S CA 1.103 59.282 58.200 -0.034 0.000 0.980 40 S CB -0.186 62.978 63.200 -0.059 0.000 0.775 40 S HN 0.239 nan 8.310 nan 0.000 0.499 41 R N 0.402 120.892 120.500 -0.017 0.000 2.393 41 R HA 0.355 4.695 4.340 0.001 0.000 0.244 41 R C 1.186 177.521 176.300 0.058 0.000 0.920 41 R CA 0.382 56.482 56.100 0.000 0.000 1.076 41 R CB 0.319 30.604 30.300 -0.025 0.000 1.119 41 R HN 0.551 nan 8.270 nan 0.000 0.524 42 G N 1.392 110.245 108.800 0.090 0.000 2.131 42 G HA2 -0.236 3.725 3.960 0.001 0.000 0.201 42 G HA3 -0.236 3.725 3.960 0.001 0.000 0.201 42 G C -0.252 174.795 174.900 0.246 0.000 1.000 42 G CA -0.429 44.752 45.100 0.135 0.000 0.680 42 G HN 0.229 nan 8.290 nan 0.000 0.514 43 L N 0.824 122.205 121.223 0.263 0.000 2.418 43 L HA 0.593 4.933 4.340 0.001 0.000 0.274 43 L C 1.564 178.513 176.870 0.131 0.000 1.135 43 L CA -0.102 54.886 54.840 0.247 0.000 0.870 43 L CB 0.488 42.704 42.059 0.263 0.000 1.154 43 L HN 0.144 nan 8.230 nan 0.000 0.462 44 L N 3.837 125.113 121.223 0.087 0.000 2.127 44 L HA 0.175 4.515 4.340 0.001 0.000 0.203 44 L C 0.774 177.673 176.870 0.047 0.000 1.080 44 L CA 0.701 55.578 54.840 0.061 0.000 0.768 44 L CB -0.213 41.878 42.059 0.053 0.000 0.924 44 L HN 0.660 nan 8.230 nan 0.000 0.444 45 K N -0.712 119.711 120.400 0.037 0.000 2.562 45 K HA 0.293 4.614 4.320 0.001 0.000 0.267 45 K C -1.953 174.694 176.600 0.079 0.000 0.938 45 K CA -0.637 55.679 56.287 0.050 0.000 0.840 45 K CB 2.147 34.654 32.500 0.012 0.000 1.390 45 K HN -0.200 nan 8.250 nan 0.000 0.428 46 F N 2.269 122.191 119.950 -0.046 0.000 2.532 46 F HA 0.660 5.187 4.527 0.001 0.000 0.321 46 F C -0.857 174.899 175.800 -0.073 0.000 1.089 46 F CA -0.087 57.854 58.000 -0.099 0.000 0.926 46 F CB 1.917 40.932 39.000 0.025 0.000 1.168 46 F HN 0.642 nan 8.300 nan 0.000 0.459 50 R N 1.399 121.964 120.500 0.109 0.000 2.254 50 R HA 0.438 4.778 4.340 0.001 0.000 0.318 50 R C -0.911 175.467 176.300 0.131 0.000 1.031 50 R CA -0.305 55.872 56.100 0.128 0.000 0.905 50 R CB 0.647 31.031 30.300 0.141 0.000 1.050 50 R HN 0.289 nan 8.270 nan 0.000 0.456 51 V N 7.384 127.338 119.914 0.067 0.000 2.508 51 V HA 0.117 4.238 4.120 0.001 0.000 0.281 51 V C 0.638 176.753 176.094 0.035 0.000 1.041 51 V CA 0.019 62.299 62.300 -0.034 0.000 1.016 51 V CB 0.806 32.582 31.823 -0.079 0.000 0.984 51 V HN 0.990 nan 8.190 nan 0.000 0.478 52 W N 4.980 126.262 121.300 -0.030 0.000 2.871 52 W HA 0.194 4.855 4.660 0.001 0.000 0.340 52 W C 0.753 177.246 176.519 -0.044 0.000 1.058 52 W CA 0.119 57.443 57.345 -0.036 0.000 1.633 52 W CB -0.148 29.299 29.460 -0.023 0.000 1.067 52 W HN 0.704 nan 8.180 nan 0.000 0.554 53 N N 1.446 119.957 118.700 -0.315 0.000 2.238 53 N HA 0.019 4.759 4.740 0.001 0.000 0.222 53 N C 0.409 175.822 175.510 -0.161 0.000 1.133 53 N CA -0.046 52.846 53.050 -0.264 0.000 0.854 53 N CB -0.079 38.017 38.487 -0.651 0.000 1.041 53 N HN -0.059 nan 8.380 nan 0.000 0.510 54 K N 0.721 121.046 120.400 -0.125 0.000 2.537 54 K HA 0.310 4.631 4.320 0.001 0.000 0.206 54 K C 0.747 177.295 176.600 -0.087 0.000 1.041 54 K CA 0.148 56.370 56.287 -0.109 0.000 1.090 54 K CB 0.772 33.197 32.500 -0.125 0.000 0.833 54 K HN 0.389 nan 8.250 nan 0.000 0.493 55 G N 1.883 110.646 108.800 -0.061 0.000 2.527 55 G HA2 -0.227 3.733 3.960 0.001 0.000 0.227 55 G HA3 -0.227 3.733 3.960 0.001 0.000 0.227 55 G C -0.794 174.035 174.900 -0.119 0.000 1.291 55 G CA -0.655 44.406 45.100 -0.065 0.000 0.904 55 G HN 0.164 nan 8.290 nan 0.000 0.577 56 E N 1.182 121.294 120.200 -0.147 0.000 1.972 56 E HA 0.380 4.731 4.350 0.001 0.000 0.292 56 E C 0.800 177.119 176.600 -0.469 0.000 1.193 56 E CA 0.474 56.709 56.400 -0.275 0.000 1.228 56 E CB 0.073 29.688 29.700 -0.143 0.000 1.167 56 E HN 1.236 nan 8.360 nan 0.000 0.479 57 V N -1.834 117.754 119.914 -0.543 0.000 2.960 57 V HA 0.665 4.786 4.120 0.001 0.000 0.315 57 V C -0.462 175.174 176.094 -0.764 0.000 1.087 57 V CA -1.127 60.850 62.300 -0.539 0.000 0.982 57 V CB 1.460 33.156 31.823 -0.212 0.000 1.039 57 V HN 0.099 nan 8.190 nan 0.000 0.437 58 F N 1.973 121.969 119.950 0.077 0.000 2.443 58 F HA 0.769 5.297 4.527 0.001 0.000 0.369 58 F C 0.233 176.153 175.800 0.199 0.000 1.090 58 F CA -0.415 57.660 58.000 0.124 0.000 1.129 58 F CB 1.026 40.107 39.000 0.134 0.000 1.367 58 F HN 0.592 nan 8.300 nan 0.000 0.465 59 R N 2.264 122.896 120.500 0.220 0.000 2.564 59 R HA 0.800 5.140 4.340 0.001 0.000 0.284 59 R C -1.711 174.677 176.300 0.145 0.000 1.031 59 R CA -0.790 55.399 56.100 0.148 0.000 0.904 59 R CB 2.229 32.537 30.300 0.015 0.000 1.199 59 R HN 0.431 nan 8.270 nan 0.000 0.443 60 V N 1.202 121.215 119.914 0.165 0.000 2.769 60 V HA 0.767 4.887 4.120 0.001 0.000 0.312 60 V C -0.590 175.560 176.094 0.093 0.000 1.061 60 V CA -0.622 61.768 62.300 0.150 0.000 0.931 60 V CB 1.903 33.875 31.823 0.249 0.000 1.010 60 V HN 0.466 nan 8.190 nan 0.000 0.433 64 Y N 1.124 121.271 120.300 -0.254 0.000 2.328 64 Y HA 0.595 5.145 4.550 0.001 0.000 0.333 64 Y C 0.443 175.996 175.900 -0.578 0.000 0.958 64 Y CA -0.896 57.011 58.100 -0.320 0.000 1.167 64 Y CB 1.732 40.047 38.460 -0.241 0.000 1.151 64 Y HN 0.668 nan 8.280 nan 0.000 0.470 65 E N 3.585 123.562 120.200 -0.372 0.000 2.092 65 E HA 0.307 4.657 4.350 0.001 0.000 0.271 65 E C -1.373 175.066 176.600 -0.268 0.000 0.919 65 E CA -0.700 55.539 56.400 -0.269 0.000 0.760 65 E CB 1.030 30.663 29.700 -0.112 0.000 1.106 65 E HN 0.493 nan 8.360 nan 0.000 0.408 66 Y N 1.349 121.752 120.300 0.171 0.000 2.419 66 Y HA 0.159 4.709 4.550 0.001 0.000 0.328 66 Y C 1.517 177.509 175.900 0.154 0.000 1.162 66 Y CA -0.814 57.394 58.100 0.179 0.000 1.174 66 Y CB 1.085 39.684 38.460 0.232 0.000 1.228 66 Y HN 0.408 nan 8.280 nan 0.000 0.473 67 K N 0.359 120.934 120.400 0.292 0.000 2.097 67 K HA -0.105 4.216 4.320 0.001 0.000 0.205 67 K C -0.723 176.001 176.600 0.207 0.000 1.050 67 K CA 1.928 58.331 56.287 0.193 0.000 0.938 67 K CB 0.118 32.703 32.500 0.141 0.000 0.718 67 K HN 0.963 nan 8.250 nan 0.000 0.442 68 D N -3.322 117.212 120.400 0.224 0.000 2.769 68 D HA 0.013 4.654 4.640 0.001 0.000 0.309 68 D C 0.109 176.394 176.300 -0.025 0.000 1.315 68 D CA -0.767 53.344 54.000 0.186 0.000 0.780 68 D CB 0.378 41.245 40.800 0.111 0.000 1.312 68 D HN -0.105 nan 8.370 nan 0.000 0.437 69 R N -0.291 120.089 120.500 -0.200 0.000 2.081 69 R HA -0.051 4.290 4.340 0.001 0.000 0.235 69 R C 1.862 177.974 176.300 -0.312 0.000 1.131 69 R CA 1.867 57.586 56.100 -0.635 0.000 0.960 69 R CB -0.572 29.515 30.300 -0.354 0.000 0.856 69 R HN 0.520 nan 8.270 nan 0.000 0.436 70 A N -0.078 122.649 122.820 -0.154 0.000 1.972 70 A HA -0.106 4.214 4.320 0.001 0.000 0.219 70 A C 2.137 179.637 177.584 -0.140 0.000 1.169 70 A CA 1.776 53.740 52.037 -0.122 0.000 0.635 70 A CB -0.306 18.657 19.000 -0.061 0.000 0.810 70 A HN 0.415 nan 8.150 nan 0.000 0.446 71 S N -0.852 114.788 115.700 -0.100 0.000 2.371 71 S HA -0.076 4.394 4.470 0.001 0.000 0.224 71 S C 1.648 176.070 174.600 -0.298 0.000 1.029 71 S CA 1.192 59.346 58.200 -0.075 0.000 0.978 71 S CB -0.544 62.713 63.200 0.095 0.000 0.833 71 S HN 0.668 nan 8.310 nan 0.000 0.466 72 F N 2.738 122.311 119.950 -0.629 0.000 2.043 72 F HA -0.178 4.349 4.527 0.001 0.000 0.297 72 F C 2.348 177.766 175.800 -0.637 0.000 1.121 72 F CA 2.080 59.452 58.000 -1.047 0.000 1.199 72 F CB -0.744 37.739 39.000 -0.862 0.000 0.968 72 F HN 0.235 nan 8.300 nan 0.000 0.478 73 E N 0.157 119.888 120.200 -0.782 0.000 2.085 73 E HA -0.233 4.117 4.350 0.001 0.000 0.194 73 E C 2.251 178.583 176.600 -0.447 0.000 0.994 73 E CA 1.202 57.199 56.400 -0.672 0.000 0.801 73 E CB -0.432 29.052 29.700 -0.359 0.000 0.743 73 E HN 0.507 nan 8.360 nan 0.000 0.453 74 A N 1.114 123.748 122.820 -0.310 0.000 1.933 74 A HA -0.178 4.142 4.320 0.001 0.000 0.218 74 A C 1.978 179.483 177.584 -0.132 0.000 1.175 74 A CA 1.467 53.399 52.037 -0.175 0.000 0.628 74 A CB -0.481 18.451 19.000 -0.113 0.000 0.814 74 A HN 0.269 nan 8.150 nan 0.000 0.444 75 N N -0.095 118.486 118.700 -0.198 0.000 2.270 75 N HA -0.069 4.672 4.740 0.001 0.000 0.181 75 N C 1.564 177.020 175.510 -0.090 0.000 1.016 75 N CA 1.034 54.052 53.050 -0.053 0.000 0.870 75 N CB -0.239 38.284 38.487 0.061 0.000 0.979 75 N HN 0.299 nan 8.380 nan 0.000 0.431 76 I N 1.861 122.229 120.570 -0.337 0.000 2.163 76 I HA -0.194 3.976 4.170 0.001 0.000 0.243 76 I C 2.448 178.460 176.117 -0.174 0.000 1.085 76 I CA 0.629 61.745 61.300 -0.307 0.000 1.347 76 I CB -1.580 36.105 38.000 -0.525 0.000 1.044 76 I HN -0.001 nan 8.210 nan 0.000 0.408 77 A N -0.049 122.672 122.820 -0.165 0.000 1.892 77 A HA -0.312 4.008 4.320 0.001 0.000 0.218 77 A C 2.433 179.997 177.584 -0.033 0.000 1.188 77 A CA 2.027 54.008 52.037 -0.094 0.000 0.631 77 A CB -1.339 17.610 19.000 -0.084 0.000 0.822 77 A HN 0.505 nan 8.150 nan 0.000 0.447 78 Y N 0.362 120.609 120.300 -0.087 0.000 2.181 78 Y HA -0.155 4.396 4.550 0.001 0.000 0.288 78 Y C 1.951 177.833 175.900 -0.029 0.000 1.146 78 Y CA 1.943 60.016 58.100 -0.046 0.000 1.164 78 Y CB -0.294 38.164 38.460 -0.003 0.000 0.982 78 Y HN 0.213 nan 8.280 nan 0.000 0.515 79 L N -0.113 121.074 121.223 -0.060 0.000 2.093 79 L HA -0.167 4.173 4.340 0.001 0.000 0.208 79 L C 2.369 179.186 176.870 -0.089 0.000 1.085 79 L CA 1.488 56.305 54.840 -0.039 0.000 0.755 79 L CB -0.502 41.570 42.059 0.021 0.000 0.904 79 L HN 0.274 nan 8.230 nan 0.000 0.435 80 E N 0.172 120.306 120.200 -0.110 0.000 2.017 80 E HA -0.233 4.118 4.350 0.001 0.000 0.193 80 E C 1.797 178.316 176.600 -0.136 0.000 0.997 80 E CA 1.542 57.882 56.400 -0.101 0.000 0.804 80 E CB -0.073 29.572 29.700 -0.092 0.000 0.757 80 E HN 0.435 nan 8.360 nan 0.000 0.448 81 D N -0.095 120.198 120.400 -0.177 0.000 2.116 81 D HA -0.137 4.503 4.640 0.001 0.000 0.193 81 D C 1.987 178.115 176.300 -0.286 0.000 0.998 81 D CA 1.641 55.525 54.000 -0.194 0.000 0.836 81 D CB -0.472 40.224 40.800 -0.173 0.000 0.951 81 D HN 0.161 nan 8.370 nan 0.000 0.449 82 T N -0.784 113.453 114.554 -0.529 0.000 2.937 82 T HA 0.040 4.390 4.350 0.001 0.000 0.260 82 T C 1.399 175.591 174.700 -0.847 0.000 1.051 82 T CA 0.687 62.287 62.100 -0.833 0.000 1.141 82 T CB 0.031 68.017 68.868 -1.470 0.000 0.879 82 T HN 0.067 nan 8.240 nan 0.000 0.459 83 F N 0.275 120.098 119.950 -0.212 0.000 2.495 83 F HA 0.410 4.937 4.527 0.000 0.000 0.272 83 F C 2.544 178.300 175.800 -0.073 0.000 0.919 83 F CA -0.134 57.774 58.000 -0.154 0.000 1.178 83 F CB -0.859 37.956 39.000 -0.308 0.000 1.030 83 F HN 0.126 nan 8.300 nan 0.000 0.777 84 G N 0.074 108.911 108.800 0.061 0.000 2.432 84 G HA2 -0.158 3.803 3.960 0.001 0.000 0.219 84 G HA3 -0.158 3.803 3.960 0.001 0.000 0.219 84 G C 1.451 176.349 174.900 -0.004 0.000 1.135 84 G CA 0.842 45.941 45.100 -0.002 0.000 0.767 84 G HN 0.183 nan 8.290 nan 0.000 0.550 85 K N 0.336 120.728 120.400 -0.014 0.000 2.437 85 K HA 0.228 4.549 4.320 0.001 0.000 0.205 85 K C 0.210 176.809 176.600 -0.001 0.000 1.026 85 K CA -0.571 55.705 56.287 -0.018 0.000 1.153 85 K CB 0.108 32.583 32.500 -0.041 0.000 0.863 85 K HN 0.386 nan 8.250 nan 0.000 0.502 86 N N 1.785 120.514 118.700 0.047 0.000 2.511 86 N HA 0.183 4.923 4.740 0.001 0.000 0.249 86 N C -2.177 173.365 175.510 0.054 0.000 0.971 86 N CA -2.188 50.901 53.050 0.064 0.000 0.938 86 N CB 2.060 40.675 38.487 0.212 0.000 1.131 86 N HN -0.019 nan 8.380 nan 0.000 0.505 87 P HA -0.075 nan 4.420 nan 0.000 0.221 87 P C 1.416 178.708 177.300 -0.013 0.000 1.150 87 P CA 0.542 63.641 63.100 -0.001 0.000 0.800 87 P CB 0.716 32.405 31.700 -0.017 0.000 0.787 88 V N -0.573 119.285 119.914 -0.093 0.000 2.270 88 V HA -0.219 3.902 4.120 0.001 0.000 0.245 88 V C 2.448 178.505 176.094 -0.062 0.000 1.043 88 V CA 1.821 64.032 62.300 -0.148 0.000 1.014 88 V CB -1.534 30.104 31.823 -0.307 0.000 0.645 88 V HN -0.087 nan 8.190 nan 0.000 0.447 89 F N -0.642 119.349 119.950 0.068 0.000 2.171 89 F HA -0.129 4.399 4.527 0.001 0.000 0.300 89 F C 2.079 177.939 175.800 0.099 0.000 1.090 89 F CA 0.935 59.007 58.000 0.120 0.000 1.293 89 F CB -0.985 38.132 39.000 0.195 0.000 1.013 89 F HN 0.084 nan 8.300 nan 0.000 0.486 90 L N -0.222 121.133 121.223 0.221 0.000 2.083 90 L HA -0.197 4.144 4.340 0.001 0.000 0.209 90 L C 2.454 179.393 176.870 0.113 0.000 1.083 90 L CA 1.554 56.467 54.840 0.121 0.000 0.752 90 L CB -1.419 40.681 42.059 0.067 0.000 0.899 90 L HN 0.152 nan 8.230 nan 0.000 0.433 91 Q N -0.745 119.114 119.800 0.099 0.000 2.167 91 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 91 Q C 2.144 178.217 176.000 0.122 0.000 0.970 91 Q CA 1.291 57.145 55.803 0.085 0.000 0.855 91 Q CB -0.444 28.324 28.738 0.050 0.000 0.911 91 Q HN 0.369 nan 8.270 nan 0.000 0.438 92 L N -0.334 120.989 121.223 0.167 0.000 2.127 92 L HA -0.098 4.243 4.340 0.001 0.000 0.211 92 L C 1.329 178.350 176.870 0.251 0.000 1.089 92 L CA 1.656 56.625 54.840 0.215 0.000 0.757 92 L CB -0.069 42.166 42.059 0.293 0.000 0.899 92 L HN 0.311 nan 8.230 nan 0.000 0.434 93 V N -5.490 114.577 119.914 0.255 0.000 2.940 93 V HA 0.195 4.316 4.120 0.001 0.000 0.366 93 V C 1.581 177.796 176.094 0.202 0.000 1.353 93 V CA 0.434 62.909 62.300 0.292 0.000 1.232 93 V CB -0.833 31.223 31.823 0.389 0.000 1.278 93 V HN 0.286 nan 8.190 nan 0.000 0.546 94 T N 2.247 116.889 114.554 0.146 0.000 2.759 94 T HA -0.187 4.164 4.350 0.001 0.000 0.269 94 T C 1.752 176.497 174.700 0.075 0.000 1.042 94 T CA 3.006 65.165 62.100 0.098 0.000 1.140 94 T CB -0.298 68.615 68.868 0.076 0.000 0.864 94 T HN 0.897 nan 8.240 nan 0.000 0.455 95 T N -0.755 113.843 114.554 0.073 0.000 3.107 95 T HA 0.638 4.989 4.350 0.001 0.000 0.249 95 T C 0.614 175.303 174.700 -0.019 0.000 1.096 95 T CA 0.191 62.313 62.100 0.037 0.000 1.012 95 T CB -0.086 68.808 68.868 0.044 0.000 0.977 95 T HN 0.403 nan 8.240 nan 0.000 0.527 96 A N 1.298 124.086 122.820 -0.052 0.000 2.351 96 A HA 0.658 4.978 4.320 0.001 0.000 0.257 96 A C -0.132 177.291 177.584 -0.269 0.000 1.087 96 A CA -0.661 51.161 52.037 -0.358 0.000 0.798 96 A CB 0.410 19.032 19.000 -0.631 0.000 1.033 96 A HN 0.374 nan 8.150 nan 0.000 0.488 97 K N 0.570 120.691 120.400 -0.465 0.000 2.274 97 K HA 0.611 4.931 4.320 0.001 0.000 0.262 97 K C -1.584 174.743 176.600 -0.457 0.000 0.961 97 K CA 0.226 56.351 56.287 -0.271 0.000 0.833 97 K CB 1.227 33.610 32.500 -0.194 0.000 1.102 97 K HN 0.485 nan 8.250 nan 0.000 0.436 98 F N 0.654 120.499 119.950 -0.174 0.000 2.520 98 F HA 0.527 5.054 4.527 0.000 0.000 0.322 98 F C 0.008 175.771 175.800 -0.062 0.000 1.103 98 F CA -0.587 57.333 58.000 -0.132 0.000 0.926 98 F CB 2.520 41.453 39.000 -0.113 0.000 1.154 98 F HN 0.246 nan 8.300 nan 0.000 0.453 99 T N 1.360 115.995 114.554 0.135 0.000 3.071 99 T HA 0.480 4.831 4.350 0.001 0.000 0.311 99 T C -0.818 173.961 174.700 0.132 0.000 1.042 99 T CA -0.732 61.428 62.100 0.100 0.000 1.028 99 T CB 1.687 70.580 68.868 0.041 0.000 1.068 99 T HN 0.461 nan 8.240 nan 0.000 0.451 100 T N 2.314 116.951 114.554 0.138 0.000 2.829 100 T HA 0.583 4.933 4.350 0.001 0.000 0.280 100 T C -0.316 174.478 174.700 0.158 0.000 0.999 100 T CA -0.648 61.555 62.100 0.171 0.000 0.983 100 T CB 1.459 70.430 68.868 0.171 0.000 0.968 100 T HN 0.417 nan 8.240 nan 0.000 0.446 101 S N 2.689 118.510 115.700 0.203 0.000 2.474 101 S HA 0.425 4.896 4.470 0.001 0.000 0.321 101 S C -0.087 174.639 174.600 0.209 0.000 1.080 101 S CA -0.841 57.478 58.200 0.198 0.000 1.106 101 S CB 0.649 63.981 63.200 0.221 0.000 0.984 101 S HN 0.435 nan 8.310 nan 0.000 0.464 102 R N 1.715 122.297 120.500 0.136 0.000 2.346 102 R HA 0.630 4.970 4.340 0.001 0.000 0.311 102 R C -1.003 175.298 176.300 0.002 0.000 0.983 102 R CA -0.426 55.715 56.100 0.067 0.000 0.880 102 R CB 0.925 31.265 30.300 0.067 0.000 1.100 102 R HN 0.529 nan 8.270 nan 0.000 0.453 103 C N 3.158 122.419 119.300 -0.064 0.000 2.802 103 C HA 0.504 4.965 4.460 0.001 0.000 0.307 103 C C -0.327 174.474 174.990 -0.314 0.000 1.222 103 C CA -0.939 58.022 59.018 -0.095 0.000 1.580 103 C CB 1.452 29.235 27.740 0.071 0.000 2.119 103 C HN 0.698 nan 8.230 nan 0.000 0.479 104 L N 1.964 122.980 121.223 -0.346 0.000 2.307 104 L HA 0.482 4.822 4.340 0.001 0.000 0.282 104 L C -0.212 176.530 176.870 -0.214 0.000 1.051 104 L CA -0.438 54.123 54.840 -0.464 0.000 0.804 104 L CB 1.047 42.849 42.059 -0.428 0.000 1.197 104 L HN 0.430 nan 8.230 nan 0.000 0.431 105 V N 4.596 124.409 119.914 -0.168 0.000 2.446 105 V HA 0.088 4.209 4.120 0.001 0.000 0.276 105 V C 0.618 176.680 176.094 -0.054 0.000 1.030 105 V CA -0.201 62.063 62.300 -0.061 0.000 1.033 105 V CB 1.009 32.821 31.823 -0.018 0.000 0.993 105 V HN 0.442 nan 8.190 nan 0.000 0.477 109 V N 0.000 119.922 119.914 0.014 0.000 2.409 109 V HA 0.000 4.120 4.120 0.001 0.000 0.244 109 V CA 0.000 62.307 62.300 0.012 0.000 1.235 109 V CB 0.000 31.828 31.823 0.008 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556