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 2raq_1_G DATA FIRST_RESID 3 DATA SEQUENCE AKGLIRIVLD ILKPHEPIIP EYAKYLSELR GVEGVNITLX EIDKETENIK DATA SEQUENCE VTIQGNDLDF DEITRAIESY GGSIHSVDEV VAGRTXVEEV TTP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.004 0.000 1.274 3 A CA 0.000 52.039 52.037 0.004 0.000 0.836 3 A CB 0.000 19.003 19.000 0.004 0.000 0.831 4 K N -1.626 118.778 120.400 0.006 0.000 2.658 4 K HA 0.644 4.964 4.320 0.000 0.000 0.293 4 K C 0.542 177.148 176.600 0.010 0.000 1.026 4 K CA -0.283 56.008 56.287 0.007 0.000 0.871 4 K CB 0.439 32.943 32.500 0.006 0.000 1.524 4 K HN 2.597 nan 8.250 nan 0.000 0.400 5 G N 0.621 109.428 108.800 0.011 0.000 2.566 5 G HA2 -0.282 3.678 3.960 0.000 0.000 0.308 5 G HA3 -0.282 3.678 3.960 0.000 0.000 0.308 5 G C -0.313 174.597 174.900 0.018 0.000 1.317 5 G CA 0.148 45.257 45.100 0.015 0.000 0.930 5 G HN 0.654 nan 8.290 nan 0.000 0.547 6 L N 0.889 122.129 121.223 0.028 0.000 2.584 6 L HA 0.143 4.483 4.340 0.000 0.000 0.272 6 L C 1.994 178.884 176.870 0.033 0.000 1.195 6 L CA 0.626 55.488 54.840 0.036 0.000 0.920 6 L CB -0.063 42.037 42.059 0.068 0.000 1.173 6 L HN 0.592 nan 8.230 nan 0.000 0.489 7 I N 0.260 120.845 120.570 0.026 0.000 3.854 7 I HA 0.234 4.404 4.170 0.000 0.000 0.312 7 I C 0.756 176.888 176.117 0.025 0.000 1.273 7 I CA -0.074 61.239 61.300 0.021 0.000 1.298 7 I CB 0.217 38.226 38.000 0.014 0.000 1.071 7 I HN 0.629 nan 8.210 nan 0.000 0.428 8 R N 1.536 122.055 120.500 0.032 0.000 2.584 8 R HA 0.744 5.084 4.340 0.000 0.000 0.276 8 R C -2.079 174.254 176.300 0.056 0.000 1.046 8 R CA -0.442 55.680 56.100 0.036 0.000 0.906 8 R CB 1.969 32.284 30.300 0.025 0.000 1.215 8 R HN 0.205 nan 8.270 nan 0.000 0.449 9 I N 4.312 124.925 120.570 0.072 0.000 2.534 9 I HA 0.395 4.565 4.170 0.000 0.000 0.288 9 I C -1.097 175.073 176.117 0.087 0.000 1.077 9 I CA -0.917 60.449 61.300 0.110 0.000 1.051 9 I CB 2.543 40.654 38.000 0.184 0.000 1.234 9 I HN 0.374 nan 8.210 nan 0.000 0.425 10 V N 6.455 126.418 119.914 0.082 0.000 2.487 10 V HA 0.684 4.804 4.120 0.000 0.000 0.298 10 V C -0.622 175.518 176.094 0.078 0.000 1.028 10 V CA -0.685 61.653 62.300 0.062 0.000 0.860 10 V CB 1.417 33.263 31.823 0.040 0.000 0.991 10 V HN 0.497 nan 8.190 nan 0.000 0.427 11 L N 2.026 123.292 121.223 0.071 0.000 2.409 11 L HA 0.780 5.121 4.340 0.000 0.000 0.262 11 L C -0.570 176.326 176.870 0.043 0.000 0.992 11 L CA -0.660 54.228 54.840 0.080 0.000 0.817 11 L CB 1.917 44.045 42.059 0.114 0.000 1.350 11 L HN 0.727 nan 8.230 nan 0.000 0.411 12 D N 3.472 123.900 120.400 0.045 0.000 2.217 12 D HA 0.525 5.165 4.640 0.000 0.000 0.243 12 D C -0.861 175.420 176.300 -0.031 0.000 1.054 12 D CA -0.314 53.690 54.000 0.008 0.000 0.838 12 D CB 2.079 42.891 40.800 0.021 0.000 1.162 12 D HN 0.684 nan 8.370 nan 0.000 0.472 13 I N -0.133 120.369 120.570 -0.114 0.000 2.785 13 I HA 0.583 4.753 4.170 0.000 0.000 0.302 13 I C -1.568 174.348 176.117 -0.335 0.000 1.069 13 I CA -1.130 60.045 61.300 -0.209 0.000 1.045 13 I CB 1.930 39.869 38.000 -0.101 0.000 1.236 13 I HN 0.365 nan 8.210 nan 0.000 0.429 14 L N 4.043 124.969 121.223 -0.494 0.000 2.358 14 L HA 0.673 5.014 4.340 0.000 0.000 0.268 14 L C -0.543 176.216 176.870 -0.185 0.000 1.032 14 L CA -0.080 54.541 54.840 -0.366 0.000 0.805 14 L CB 1.099 42.899 42.059 -0.432 0.000 1.253 14 L HN 0.887 nan 8.230 nan 0.000 0.452 15 K N 3.896 124.223 120.400 -0.122 0.000 2.609 15 K HA 0.337 4.657 4.320 0.000 0.000 0.261 15 K C -3.083 173.490 176.600 -0.045 0.000 0.945 15 K CA -1.200 55.041 56.287 -0.076 0.000 0.898 15 K CB 1.994 34.381 32.500 -0.188 0.000 1.349 15 K HN 0.264 nan 8.250 nan 0.000 0.420 16 P HA -0.036 nan 4.420 nan 0.000 0.270 16 P C 0.620 177.959 177.300 0.065 0.000 1.227 16 P CA 0.051 63.203 63.100 0.086 0.000 0.788 16 P CB 0.355 32.118 31.700 0.106 0.000 0.926 17 H N -0.542 118.526 119.070 -0.004 0.000 2.265 17 H HA -0.150 4.406 4.556 0.000 0.000 0.293 17 H C 0.349 175.682 175.328 0.008 0.000 1.089 17 H CA 1.616 57.659 56.048 -0.009 0.000 1.244 17 H CB -0.063 29.698 29.762 -0.003 0.000 1.355 17 H HN 0.502 nan 8.280 nan 0.000 0.485 18 E N 1.400 121.698 120.200 0.163 0.000 2.313 18 E HA 0.161 4.511 4.350 0.000 0.000 0.272 18 E C -2.136 174.566 176.600 0.171 0.000 1.038 18 E CA -2.021 54.458 56.400 0.131 0.000 0.863 18 E CB 0.590 30.354 29.700 0.106 0.000 1.060 18 E HN 0.227 nan 8.360 nan 0.000 0.402 19 P HA 0.086 nan 4.420 nan 0.000 0.275 19 P C 0.001 177.393 177.300 0.154 0.000 1.227 19 P CA -0.219 63.006 63.100 0.209 0.000 0.781 19 P CB 0.652 32.523 31.700 0.284 0.000 0.906 20 I N 3.441 124.069 120.570 0.095 0.000 2.932 20 I HA -0.157 4.013 4.170 0.000 0.000 0.295 20 I C 2.124 178.266 176.117 0.041 0.000 1.227 20 I CA 0.260 61.587 61.300 0.045 0.000 1.429 20 I CB 0.505 38.529 38.000 0.039 0.000 1.339 20 I HN 0.375 nan 8.210 nan 0.000 0.589 21 I N 6.502 127.055 120.570 -0.029 0.000 2.761 21 I HA 0.038 4.208 4.170 0.000 0.000 0.261 21 I C -1.026 175.094 176.117 0.006 0.000 1.198 21 I CA 0.617 61.877 61.300 -0.066 0.000 1.482 21 I CB -1.719 36.162 38.000 -0.197 0.000 1.100 21 I HN 0.481 nan 8.210 nan 0.000 0.445 22 P HA -0.138 nan 4.420 nan 0.000 0.217 22 P C 1.502 178.827 177.300 0.042 0.000 1.148 22 P CA 1.399 64.512 63.100 0.023 0.000 0.828 22 P CB 0.000 31.712 31.700 0.019 0.000 0.783 23 E N -1.253 118.979 120.200 0.054 0.000 2.031 23 E HA -0.186 4.164 4.350 0.000 0.000 0.193 23 E C 2.071 178.660 176.600 -0.017 0.000 0.994 23 E CA 1.385 57.803 56.400 0.031 0.000 0.800 23 E CB -1.275 28.443 29.700 0.031 0.000 0.752 23 E HN 0.365 nan 8.360 nan 0.000 0.447 24 Y N 1.200 121.348 120.300 -0.254 0.000 2.241 24 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 24 Y C 2.355 178.195 175.900 -0.101 0.000 1.166 24 Y CA 1.241 59.166 58.100 -0.292 0.000 1.203 24 Y CB -0.646 37.670 38.460 -0.240 0.000 0.977 24 Y HN 0.061 nan 8.280 nan 0.000 0.529 25 A N -0.206 122.675 122.820 0.102 0.000 1.832 25 A HA -0.201 4.119 4.320 0.000 0.000 0.214 25 A C 2.242 179.847 177.584 0.035 0.000 1.200 25 A CA 1.763 53.831 52.037 0.052 0.000 0.610 25 A CB -0.728 18.290 19.000 0.030 0.000 0.842 25 A HN 0.354 nan 8.150 nan 0.000 0.444 26 K N -1.561 118.865 120.400 0.043 0.000 2.001 26 K HA -0.278 4.042 4.320 0.000 0.000 0.223 26 K C 1.945 178.578 176.600 0.054 0.000 1.055 26 K CA 2.399 58.715 56.287 0.047 0.000 0.965 26 K CB -0.625 31.915 32.500 0.066 0.000 0.730 26 K HN 0.561 nan 8.250 nan 0.000 0.449 27 Y N 1.435 121.708 120.300 -0.045 0.000 2.030 27 Y HA -0.317 4.233 4.550 0.000 0.000 0.272 27 Y C 1.929 177.810 175.900 -0.032 0.000 1.185 27 Y CA 2.058 60.139 58.100 -0.033 0.000 1.120 27 Y CB -0.361 38.048 38.460 -0.085 0.000 0.955 27 Y HN 0.085 nan 8.280 nan 0.000 0.495 28 L N -0.508 120.581 121.223 -0.223 0.000 2.191 28 L HA -0.240 4.100 4.340 0.000 0.000 0.212 28 L C 2.473 179.225 176.870 -0.197 0.000 1.103 28 L CA 1.255 55.932 54.840 -0.270 0.000 0.769 28 L CB -0.706 41.308 42.059 -0.075 0.000 0.908 28 L HN 0.201 nan 8.230 nan 0.000 0.438 29 S N 0.005 115.633 115.700 -0.120 0.000 2.400 29 S HA -0.173 4.297 4.470 0.000 0.000 0.232 29 S C 1.578 176.118 174.600 -0.101 0.000 1.025 29 S CA 1.366 59.517 58.200 -0.081 0.000 0.993 29 S CB -0.224 62.950 63.200 -0.043 0.000 0.808 29 S HN 0.580 nan 8.310 nan 0.000 0.478 30 E N 0.517 120.626 120.200 -0.152 0.000 2.479 30 E HA 0.138 4.488 4.350 0.000 0.000 0.193 30 E C 0.128 176.631 176.600 -0.162 0.000 1.049 30 E CA -0.101 56.220 56.400 -0.132 0.000 0.870 30 E CB 0.042 29.676 29.700 -0.110 0.000 0.944 30 E HN 0.360 nan 8.360 nan 0.000 0.492 31 L N 1.886 122.986 121.223 -0.206 0.000 2.476 31 L HA 0.087 4.427 4.340 0.000 0.000 0.264 31 L C 1.017 177.830 176.870 -0.096 0.000 1.224 31 L CA 0.079 54.817 54.840 -0.171 0.000 0.821 31 L CB 0.173 42.120 42.059 -0.186 0.000 1.101 31 L HN 0.129 nan 8.230 nan 0.000 0.488 32 R N 0.912 121.369 120.500 -0.072 0.000 2.480 32 R HA 0.102 4.442 4.340 0.000 0.000 0.303 32 R C 0.794 177.074 176.300 -0.032 0.000 0.985 32 R CA 0.853 56.927 56.100 -0.043 0.000 1.051 32 R CB -0.115 30.167 30.300 -0.030 0.000 0.935 32 R HN 0.873 nan 8.270 nan 0.000 0.410 33 G N 2.785 111.570 108.800 -0.026 0.000 2.179 33 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 33 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 33 G C -0.103 174.786 174.900 -0.018 0.000 1.010 33 G CA 0.183 45.273 45.100 -0.017 0.000 0.736 33 G HN 0.529 nan 8.290 nan 0.000 0.513 34 V N 0.083 119.979 119.914 -0.030 0.000 2.406 34 V HA 0.332 4.452 4.120 0.000 0.000 0.272 34 V C 1.423 177.502 176.094 -0.024 0.000 1.043 34 V CA 0.558 62.841 62.300 -0.030 0.000 0.915 34 V CB 1.548 33.342 31.823 -0.049 0.000 0.988 34 V HN 0.500 nan 8.190 nan 0.000 0.466 35 E N 3.163 123.354 120.200 -0.015 0.000 2.086 35 E HA 0.244 4.595 4.350 0.000 0.000 0.190 35 E C 0.837 177.430 176.600 -0.012 0.000 0.975 35 E CA 0.926 57.320 56.400 -0.011 0.000 0.813 35 E CB 0.392 30.089 29.700 -0.006 0.000 0.768 35 E HN 0.873 nan 8.360 nan 0.000 0.457 36 G N -0.928 107.865 108.800 -0.012 0.000 2.576 36 G HA2 0.445 4.406 3.960 0.000 0.000 0.290 36 G HA3 0.445 4.406 3.960 0.000 0.000 0.290 36 G C -2.007 172.887 174.900 -0.010 0.000 1.442 36 G CA -0.322 44.772 45.100 -0.010 0.000 0.792 36 G HN 0.118 nan 8.290 nan 0.000 0.491 37 V N 0.742 120.651 119.914 -0.008 0.000 2.655 37 V HA 0.671 4.791 4.120 0.000 0.000 0.301 37 V C -1.412 174.681 176.094 -0.002 0.000 1.082 37 V CA -1.024 61.273 62.300 -0.005 0.000 0.899 37 V CB 1.662 33.480 31.823 -0.007 0.000 1.014 37 V HN 0.868 nan 8.190 nan 0.000 0.429 38 N N 6.483 125.182 118.700 -0.002 0.000 2.421 38 N HA 0.557 5.297 4.740 0.000 0.000 0.285 38 N C -1.223 174.280 175.510 -0.011 0.000 1.027 38 N CA -0.333 52.713 53.050 -0.006 0.000 0.918 38 N CB 1.643 40.126 38.487 -0.005 0.000 1.152 38 N HN 0.771 nan 8.380 nan 0.000 0.485 39 I N 2.505 123.063 120.570 -0.020 0.000 2.476 39 I HA 0.107 4.277 4.170 0.000 0.000 0.281 39 I C 0.091 176.180 176.117 -0.046 0.000 1.040 39 I CA -0.650 60.627 61.300 -0.038 0.000 1.094 39 I CB 1.829 39.797 38.000 -0.053 0.000 1.219 39 I HN 0.457 nan 8.210 nan 0.000 0.450 40 T N 4.163 118.690 114.554 -0.045 0.000 2.907 40 T HA 0.563 4.913 4.350 0.000 0.000 0.284 40 T C -0.018 174.644 174.700 -0.063 0.000 1.004 40 T CA -0.686 61.386 62.100 -0.046 0.000 1.063 40 T CB 2.223 71.072 68.868 -0.032 0.000 0.992 40 T HN 0.322 nan 8.240 nan 0.000 0.483 44 I N 4.632 125.171 120.570 -0.053 0.000 2.347 44 I HA 0.301 4.471 4.170 0.000 0.000 0.283 44 I C -0.566 175.533 176.117 -0.030 0.000 1.058 44 I CA -0.422 60.834 61.300 -0.074 0.000 1.202 44 I CB 0.053 38.011 38.000 -0.069 0.000 1.386 44 I HN 0.455 nan 8.210 nan 0.000 0.475 45 D N 6.741 127.123 120.400 -0.030 0.000 2.433 45 D HA 0.105 4.745 4.640 0.000 0.000 0.255 45 D C 0.844 177.222 176.300 0.131 0.000 1.226 45 D CA -0.357 53.663 54.000 0.034 0.000 1.015 45 D CB 1.012 41.830 40.800 0.030 0.000 1.091 45 D HN 0.563 nan 8.370 nan 0.000 0.527 46 K N 0.095 120.578 120.400 0.138 0.000 2.067 46 K HA -0.037 4.283 4.320 0.000 0.000 0.203 46 K C 1.416 178.133 176.600 0.195 0.000 1.048 46 K CA 0.601 56.981 56.287 0.156 0.000 0.954 46 K CB 0.026 32.563 32.500 0.061 0.000 0.737 46 K HN 0.127 nan 8.250 nan 0.000 0.444 47 E N 1.054 121.342 120.200 0.148 0.000 2.072 47 E HA -0.052 4.298 4.350 0.000 0.000 0.191 47 E C 1.005 177.772 176.600 0.279 0.000 0.985 47 E CA 1.126 57.603 56.400 0.129 0.000 0.801 47 E CB 0.186 29.935 29.700 0.082 0.000 0.750 47 E HN 0.430 nan 8.360 nan 0.000 0.452 48 T N -1.641 113.053 114.554 0.232 0.000 2.565 48 T HA 0.484 4.834 4.350 0.000 0.000 0.266 48 T C -1.510 173.099 174.700 -0.151 0.000 0.905 48 T CA -0.619 61.530 62.100 0.081 0.000 1.122 48 T CB 1.625 70.518 68.868 0.042 0.000 1.437 48 T HN -0.034 nan 8.240 nan 0.000 0.506 49 E N 0.181 120.283 120.200 -0.164 0.000 2.400 49 E HA 0.391 4.741 4.350 0.000 0.000 0.285 49 E C -2.158 174.332 176.600 -0.182 0.000 1.005 49 E CA -0.670 55.594 56.400 -0.227 0.000 0.816 49 E CB 1.369 30.876 29.700 -0.321 0.000 1.220 49 E HN 0.509 nan 8.360 nan 0.000 0.426 50 N N 4.283 122.887 118.700 -0.159 0.000 2.483 50 N HA 0.381 5.121 4.740 0.000 0.000 0.267 50 N C -1.219 174.209 175.510 -0.136 0.000 0.998 50 N CA -0.581 52.384 53.050 -0.141 0.000 0.918 50 N CB 0.841 39.278 38.487 -0.083 0.000 1.215 50 N HN 0.548 nan 8.380 nan 0.000 0.500 51 I N -0.645 119.831 120.570 -0.157 0.000 2.785 51 I HA 0.587 4.757 4.170 0.000 0.000 0.302 51 I C -0.883 175.175 176.117 -0.099 0.000 1.069 51 I CA -0.857 60.361 61.300 -0.138 0.000 1.045 51 I CB 2.204 40.089 38.000 -0.192 0.000 1.236 51 I HN 0.278 nan 8.210 nan 0.000 0.429 52 K N 3.696 124.054 120.400 -0.071 0.000 2.185 52 K HA 0.630 4.950 4.320 0.000 0.000 0.269 52 K C -1.504 175.075 176.600 -0.036 0.000 0.987 52 K CA -0.588 55.675 56.287 -0.040 0.000 0.865 52 K CB 1.897 34.383 32.500 -0.024 0.000 1.090 52 K HN 0.601 nan 8.250 nan 0.000 0.450 53 V N 3.659 123.564 119.914 -0.016 0.000 2.378 53 V HA 0.210 4.330 4.120 0.000 0.000 0.288 53 V C -0.454 175.647 176.094 0.012 0.000 1.016 53 V CA -0.743 61.555 62.300 -0.004 0.000 0.840 53 V CB 1.669 33.498 31.823 0.009 0.000 0.994 53 V HN 0.791 nan 8.190 nan 0.000 0.431 54 T N 6.876 121.435 114.554 0.008 0.000 2.767 54 T HA 0.671 5.021 4.350 0.000 0.000 0.288 54 T C -0.317 174.391 174.700 0.013 0.000 0.963 54 T CA -0.037 62.072 62.100 0.014 0.000 1.019 54 T CB 0.990 69.863 68.868 0.008 0.000 0.923 54 T HN 0.645 nan 8.240 nan 0.000 0.468 55 I N 3.170 123.752 120.570 0.020 0.000 2.533 55 I HA 0.647 4.817 4.170 0.000 0.000 0.290 55 I C -1.008 175.120 176.117 0.018 0.000 1.056 55 I CA -0.634 60.674 61.300 0.013 0.000 1.057 55 I CB 1.918 39.922 38.000 0.008 0.000 1.240 55 I HN 0.691 nan 8.210 nan 0.000 0.423 56 Q N 5.989 125.794 119.800 0.009 0.000 2.501 56 Q HA 0.872 5.212 4.340 0.000 0.000 0.288 56 Q C -0.974 175.029 176.000 0.005 0.000 1.051 56 Q CA -0.217 55.593 55.803 0.011 0.000 0.788 56 Q CB 2.758 31.502 28.738 0.009 0.000 1.469 56 Q HN 1.105 nan 8.270 nan 0.000 0.416 57 G N 1.395 110.199 108.800 0.007 0.000 2.373 57 G HA2 -0.022 3.939 3.960 0.000 0.000 0.250 57 G HA3 -0.022 3.939 3.960 0.000 0.000 0.250 57 G C -1.774 173.129 174.900 0.005 0.000 1.304 57 G CA -0.653 44.448 45.100 0.002 0.000 0.948 57 G HN 0.685 nan 8.290 nan 0.000 0.474 58 N N 1.177 119.878 118.700 0.002 0.000 2.457 58 N HA 0.413 5.153 4.740 0.000 0.000 0.250 58 N C -0.710 174.804 175.510 0.007 0.000 0.982 58 N CA 0.040 53.092 53.050 0.004 0.000 0.941 58 N CB 0.651 39.139 38.487 0.002 0.000 1.120 58 N HN 0.721 nan 8.380 nan 0.000 0.505 59 D N 3.052 123.460 120.400 0.013 0.000 4.288 59 D HA -0.193 4.448 4.640 0.000 0.000 0.234 59 D C -1.286 175.028 176.300 0.022 0.000 1.054 59 D CA 0.764 54.775 54.000 0.018 0.000 1.227 59 D CB -0.343 40.465 40.800 0.014 0.000 0.788 59 D HN 0.462 nan 8.370 nan 0.000 0.393 60 L N 3.089 124.334 121.223 0.037 0.000 2.331 60 L HA 0.388 4.728 4.340 0.000 0.000 0.275 60 L C 0.946 177.853 176.870 0.061 0.000 1.022 60 L CA -0.878 53.986 54.840 0.040 0.000 0.812 60 L CB 1.359 43.449 42.059 0.051 0.000 1.257 60 L HN 0.228 nan 8.230 nan 0.000 0.435 61 D N 1.371 121.795 120.400 0.041 0.000 2.393 61 D HA -0.000 4.640 4.640 0.000 0.000 0.232 61 D C 0.704 177.046 176.300 0.071 0.000 1.192 61 D CA -0.021 54.012 54.000 0.055 0.000 0.882 61 D CB 0.699 41.510 40.800 0.019 0.000 1.038 61 D HN 0.405 nan 8.370 nan 0.000 0.499 62 F N 3.884 123.839 119.950 0.008 0.000 2.126 62 F HA -0.215 4.312 4.527 0.000 0.000 0.299 62 F C 1.697 177.509 175.800 0.019 0.000 1.096 62 F CA 1.529 59.537 58.000 0.013 0.000 1.255 62 F CB 0.322 39.330 39.000 0.014 0.000 0.997 62 F HN 0.378 nan 8.300 nan 0.000 0.479 63 D N -0.245 120.189 120.400 0.057 0.000 2.224 63 D HA -0.175 4.465 4.640 0.000 0.000 0.205 63 D C 2.084 178.335 176.300 -0.082 0.000 0.965 63 D CA 1.116 55.103 54.000 -0.021 0.000 0.852 63 D CB -0.267 40.578 40.800 0.075 0.000 0.947 63 D HN 0.525 nan 8.370 nan 0.000 0.494 64 E N 0.557 120.720 120.200 -0.061 0.000 2.051 64 E HA -0.152 4.198 4.350 0.000 0.000 0.192 64 E C 2.237 178.779 176.600 -0.097 0.000 0.991 64 E CA 0.621 56.987 56.400 -0.057 0.000 0.799 64 E CB 0.164 29.838 29.700 -0.042 0.000 0.748 64 E HN 0.099 nan 8.360 nan 0.000 0.449 65 I N 0.921 121.391 120.570 -0.167 0.000 2.163 65 I HA -0.265 3.905 4.170 0.000 0.000 0.243 65 I C 2.770 178.744 176.117 -0.239 0.000 1.085 65 I CA 1.851 63.026 61.300 -0.209 0.000 1.347 65 I CB -1.884 35.946 38.000 -0.285 0.000 1.044 65 I HN 0.293 nan 8.210 nan 0.000 0.408 66 T N 0.573 114.898 114.554 -0.381 0.000 2.821 66 T HA -0.143 4.207 4.350 0.000 0.000 0.267 66 T C 2.123 176.771 174.700 -0.086 0.000 1.046 66 T CA 1.038 62.981 62.100 -0.263 0.000 1.139 66 T CB 0.001 68.670 68.868 -0.332 0.000 0.871 66 T HN 0.235 nan 8.240 nan 0.000 0.454 67 R N 0.295 120.759 120.500 -0.061 0.000 2.082 67 R HA -0.035 4.305 4.340 0.000 0.000 0.234 67 R C 2.856 179.178 176.300 0.036 0.000 1.136 67 R CA 1.587 57.684 56.100 -0.006 0.000 0.935 67 R CB -0.848 29.452 30.300 -0.000 0.000 0.842 67 R HN 0.519 nan 8.270 nan 0.000 0.430 68 A N 0.792 123.654 122.820 0.069 0.000 1.940 68 A HA -0.171 4.149 4.320 0.000 0.000 0.219 68 A C 2.134 179.853 177.584 0.224 0.000 1.176 68 A CA 1.348 53.521 52.037 0.226 0.000 0.631 68 A CB -0.444 18.704 19.000 0.248 0.000 0.814 68 A HN 0.258 nan 8.150 nan 0.000 0.446 69 I N -1.204 119.436 120.570 0.117 0.000 2.162 69 I HA -0.198 3.972 4.170 0.000 0.000 0.238 69 I C 2.503 178.694 176.117 0.124 0.000 1.076 69 I CA 1.490 62.866 61.300 0.127 0.000 1.353 69 I CB -0.342 37.730 38.000 0.120 0.000 1.063 69 I HN 0.336 nan 8.210 nan 0.000 0.408 70 E N 0.568 120.815 120.200 0.079 0.000 2.114 70 E HA -0.238 4.112 4.350 0.000 0.000 0.199 70 E C 2.172 178.798 176.600 0.044 0.000 1.008 70 E CA 1.803 58.242 56.400 0.064 0.000 0.810 70 E CB -0.042 29.681 29.700 0.039 0.000 0.739 70 E HN 0.305 nan 8.360 nan 0.000 0.456 71 S N -0.603 115.108 115.700 0.017 0.000 2.440 71 S HA -0.170 4.300 4.470 0.000 0.000 0.240 71 S C 0.939 175.425 174.600 -0.191 0.000 1.014 71 S CA 0.984 59.136 58.200 -0.080 0.000 0.980 71 S CB -0.180 62.964 63.200 -0.092 0.000 0.775 71 S HN 0.344 nan 8.310 nan 0.000 0.499 72 Y N 0.281 120.455 120.300 -0.210 0.000 2.555 72 Y HA 0.370 4.920 4.550 0.000 0.000 0.259 72 Y C 1.539 177.419 175.900 -0.033 0.000 1.179 72 Y CA 0.017 57.969 58.100 -0.247 0.000 1.230 72 Y CB 0.509 38.596 38.460 -0.622 0.000 1.146 72 Y HN 0.281 nan 8.280 nan 0.000 0.526 73 G N -0.137 108.746 108.800 0.138 0.000 2.131 73 G HA2 -0.207 3.753 3.960 0.000 0.000 0.223 73 G HA3 -0.207 3.753 3.960 0.000 0.000 0.223 73 G C 0.653 175.655 174.900 0.170 0.000 0.990 73 G CA -0.168 45.013 45.100 0.134 0.000 0.671 73 G HN 0.687 nan 8.290 nan 0.000 0.521 74 G N -0.739 108.190 108.800 0.216 0.000 2.651 74 G HA2 0.579 4.539 3.960 0.000 0.000 0.260 74 G HA3 0.579 4.539 3.960 0.000 0.000 0.260 74 G C 0.060 175.015 174.900 0.091 0.000 1.216 74 G CA 0.650 45.859 45.100 0.182 0.000 0.913 74 G HN 1.260 nan 8.290 nan 0.000 0.535 75 S N -0.647 115.076 115.700 0.038 0.000 2.706 75 S HA 0.324 4.794 4.470 0.000 0.000 0.270 75 S C -0.355 174.270 174.600 0.041 0.000 1.163 75 S CA -0.627 57.605 58.200 0.053 0.000 1.042 75 S CB 0.393 63.638 63.200 0.074 0.000 1.079 75 S HN 0.461 nan 8.310 nan 0.000 0.474 76 I N 5.867 126.492 120.570 0.092 0.000 2.406 76 I HA 0.164 4.334 4.170 0.000 0.000 0.293 76 I C 1.139 177.385 176.117 0.215 0.000 1.101 76 I CA -0.217 61.150 61.300 0.111 0.000 1.334 76 I CB 0.387 38.453 38.000 0.111 0.000 1.421 76 I HN 0.733 nan 8.210 nan 0.000 0.513 77 H N 3.291 122.388 119.070 0.046 0.000 2.372 77 H HA 0.068 4.624 4.556 0.000 0.000 0.301 77 H C 0.629 175.982 175.328 0.043 0.000 1.065 77 H CA 0.585 56.655 56.048 0.037 0.000 1.364 77 H CB 0.265 30.042 29.762 0.024 0.000 1.406 77 H HN 0.667 nan 8.280 nan 0.000 0.521 78 S N -1.433 114.378 115.700 0.186 0.000 2.565 78 S HA 0.353 4.823 4.470 0.000 0.000 0.274 78 S C -1.185 173.486 174.600 0.120 0.000 1.144 78 S CA -1.091 57.184 58.200 0.124 0.000 0.849 78 S CB 1.549 64.802 63.200 0.088 0.000 1.103 78 S HN -0.110 nan 8.310 nan 0.000 0.455 79 V N 2.828 122.811 119.914 0.115 0.000 2.389 79 V HA 0.278 4.399 4.120 0.000 0.000 0.264 79 V C 0.186 176.319 176.094 0.065 0.000 1.049 79 V CA -0.118 62.251 62.300 0.115 0.000 0.932 79 V CB 0.838 32.716 31.823 0.093 0.000 1.011 79 V HN 0.980 nan 8.190 nan 0.000 0.475 80 D N 3.241 123.677 120.400 0.060 0.000 2.271 80 D HA 0.083 4.723 4.640 0.000 0.000 0.206 80 D C 0.741 177.057 176.300 0.026 0.000 0.967 80 D CA 0.764 54.787 54.000 0.038 0.000 0.867 80 D CB 1.010 41.831 40.800 0.035 0.000 0.960 80 D HN 0.724 nan 8.370 nan 0.000 0.509 81 E N -0.222 119.997 120.200 0.032 0.000 2.380 81 E HA 0.372 4.722 4.350 0.000 0.000 0.281 81 E C -1.980 174.636 176.600 0.027 0.000 0.999 81 E CA -0.492 55.921 56.400 0.021 0.000 0.800 81 E CB 2.286 31.997 29.700 0.018 0.000 1.228 81 E HN -0.299 nan 8.360 nan 0.000 0.436 82 V N 2.737 122.657 119.914 0.011 0.000 2.733 82 V HA 0.455 4.575 4.120 0.000 0.000 0.306 82 V C -0.804 175.293 176.094 0.005 0.000 1.084 82 V CA -0.746 61.560 62.300 0.010 0.000 0.905 82 V CB 1.878 33.688 31.823 -0.023 0.000 1.010 82 V HN 0.514 nan 8.190 nan 0.000 0.424 83 V N 2.816 122.738 119.914 0.013 0.000 2.680 83 V HA 1.005 5.125 4.120 0.000 0.000 0.309 83 V C 0.143 176.243 176.094 0.009 0.000 1.052 83 V CA -0.357 61.948 62.300 0.008 0.000 0.908 83 V CB 1.667 33.496 31.823 0.010 0.000 1.001 83 V HN 1.128 nan 8.190 nan 0.000 0.431 84 A N 2.228 125.050 122.820 0.004 0.000 2.566 84 A HA 1.063 5.383 4.320 0.000 0.000 0.292 84 A C 0.096 177.682 177.584 0.003 0.000 1.112 84 A CA -0.040 52.000 52.037 0.005 0.000 0.707 84 A CB 1.752 20.752 19.000 0.000 0.000 1.302 84 A HN 2.326 nan 8.150 nan 0.000 0.409 85 G N -0.071 108.732 108.800 0.004 0.000 2.384 85 G HA2 -0.024 3.936 3.960 0.000 0.000 0.204 85 G HA3 -0.024 3.936 3.960 0.000 0.000 0.204 85 G C 0.531 175.433 174.900 0.003 0.000 1.237 85 G CA 0.311 45.413 45.100 0.003 0.000 1.060 85 G HN 1.048 nan 8.290 nan 0.000 0.514 86 R N -0.340 120.162 120.500 0.002 0.000 2.189 86 R HA 0.301 4.641 4.340 0.000 0.000 0.203 86 R C 0.998 177.299 176.300 0.002 0.000 1.012 86 R CA 1.691 57.792 56.100 0.002 0.000 1.015 86 R CB 0.042 30.343 30.300 0.001 0.000 0.938 86 R HN 0.653 nan 8.270 nan 0.000 0.472 90 E N 1.992 122.193 120.200 0.002 0.000 2.250 90 E HA 0.406 4.756 4.350 0.000 0.000 0.269 90 E C -0.161 176.439 176.600 0.001 0.000 1.018 90 E CA -0.777 55.624 56.400 0.002 0.000 0.873 90 E CB 1.812 31.513 29.700 0.002 0.000 1.134 90 E HN 0.774 nan 8.360 nan 0.000 0.403 91 E N 1.326 121.527 120.200 0.002 0.000 2.529 91 E HA 0.031 4.381 4.350 0.000 0.000 0.259 91 E C -0.320 176.280 176.600 0.001 0.000 0.966 91 E CA 0.007 56.408 56.400 0.001 0.000 0.937 91 E CB 0.711 30.412 29.700 0.002 0.000 0.923 91 E HN 0.325 nan 8.360 nan 0.000 0.468 92 V N 1.658 121.572 119.914 -0.000 0.000 2.472 92 V HA 0.449 4.569 4.120 0.000 0.000 0.290 92 V C 0.246 176.340 176.094 -0.000 0.000 1.037 92 V CA -0.695 61.605 62.300 -0.000 0.000 0.908 92 V CB 1.361 33.184 31.823 -0.001 0.000 0.985 92 V HN 0.713 nan 8.190 nan 0.000 0.454 93 T N 1.359 115.913 114.554 -0.000 0.000 2.897 93 T HA 0.626 4.976 4.350 0.000 0.000 0.294 93 T C 0.070 174.770 174.700 -0.000 0.000 1.004 93 T CA 0.067 62.167 62.100 -0.000 0.000 1.106 93 T CB 1.253 70.121 68.868 -0.000 0.000 0.949 93 T HN 1.496 nan 8.240 nan 0.000 0.520 94 T N 1.959 116.512 114.554 -0.000 0.000 2.977 94 T HA 0.553 4.903 4.350 0.000 0.000 0.345 94 T C -2.707 171.993 174.700 -0.001 0.000 1.562 94 T CA -0.971 61.129 62.100 -0.001 0.000 1.090 94 T CB 0.662 69.530 68.868 -0.001 0.000 1.383 94 T HN 0.882 nan 8.240 nan 0.000 0.484 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 95 P CB 0.000 31.700 31.700 -0.001 0.000 0.726