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 2cz8_1_G DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 K N -0.499 119.880 120.400 -0.036 0.000 2.380 3 K HA 0.469 4.791 4.320 0.003 0.000 0.267 3 K C -0.636 175.886 176.600 -0.131 0.000 0.990 3 K CA 0.083 56.293 56.287 -0.129 0.000 0.946 3 K CB 1.288 33.681 32.500 -0.178 0.000 0.937 3 K HN 0.225 nan 8.250 nan 0.000 0.491 4 V N 2.999 122.756 119.914 -0.261 0.000 2.656 4 V HA 0.335 4.457 4.120 0.003 0.000 0.307 4 V C -1.191 174.693 176.094 -0.350 0.000 1.051 4 V CA -0.921 61.283 62.300 -0.159 0.000 0.893 4 V CB 1.073 32.846 31.823 -0.082 0.000 0.999 4 V HN 0.568 nan 8.190 nan 0.000 0.426 5 Y N 2.119 122.407 120.300 -0.020 0.000 2.587 5 Y HA 0.712 5.263 4.550 0.002 0.000 0.337 5 Y C 0.134 175.907 175.900 -0.212 0.000 1.065 5 Y CA -0.961 57.097 58.100 -0.070 0.000 1.126 5 Y CB 1.742 40.290 38.460 0.146 0.000 1.279 5 Y HN 0.513 nan 8.280 nan 0.000 0.489 6 K N 1.198 121.350 120.400 -0.413 0.000 2.375 6 K HA 0.576 4.897 4.320 0.003 0.000 0.249 6 K C -1.695 174.541 176.600 -0.607 0.000 0.942 6 K CA -0.878 55.088 56.287 -0.536 0.000 0.806 6 K CB 1.412 33.482 32.500 -0.716 0.000 1.227 6 K HN 0.654 nan 8.250 nan 0.000 0.430 7 K N 2.155 122.410 120.400 -0.242 0.000 2.376 7 K HA 0.390 4.712 4.320 0.003 0.000 0.257 7 K C -1.490 175.123 176.600 0.021 0.000 0.939 7 K CA -0.876 55.334 56.287 -0.128 0.000 0.809 7 K CB 2.354 34.823 32.500 -0.051 0.000 1.121 7 K HN 0.294 nan 8.250 nan 0.000 0.425 8 V N 2.085 122.070 119.914 0.118 0.000 2.715 8 V HA 0.337 4.459 4.120 0.003 0.000 0.310 8 V C -1.075 175.054 176.094 0.058 0.000 1.054 8 V CA -0.587 61.786 62.300 0.122 0.000 0.928 8 V CB 1.833 33.764 31.823 0.181 0.000 1.007 8 V HN 0.841 nan 8.190 nan 0.000 0.437 9 E N 5.066 125.291 120.200 0.043 0.000 2.134 9 E HA 0.593 4.944 4.350 0.003 0.000 0.278 9 E C -1.469 175.142 176.600 0.018 0.000 0.959 9 E CA -0.465 55.952 56.400 0.029 0.000 0.783 9 E CB 1.234 30.952 29.700 0.030 0.000 1.095 9 E HN 0.680 nan 8.360 nan 0.000 0.399 10 L N 3.197 124.425 121.223 0.008 0.000 2.333 10 L HA 0.600 4.942 4.340 0.003 0.000 0.263 10 L C -0.951 175.916 176.870 -0.005 0.000 1.014 10 L CA -1.336 53.500 54.840 -0.006 0.000 0.820 10 L CB 2.258 44.302 42.059 -0.025 0.000 1.352 10 L HN 0.317 nan 8.230 nan 0.000 0.421 11 V N 0.791 120.700 119.914 -0.008 0.000 2.349 11 V HA 0.480 4.602 4.120 0.003 0.000 0.284 11 V C 0.395 176.481 176.094 -0.013 0.000 1.014 11 V CA -0.577 61.721 62.300 -0.004 0.000 0.826 11 V CB 1.274 33.099 31.823 0.004 0.000 1.009 11 V HN 0.855 nan 8.190 nan 0.000 0.431 12 G N 2.884 111.671 108.800 -0.022 0.000 2.395 12 G HA2 0.607 4.569 3.960 0.003 0.000 0.283 12 G HA3 0.607 4.569 3.960 0.003 0.000 0.283 12 G C 0.030 174.928 174.900 -0.004 0.000 1.178 12 G CA 0.007 45.090 45.100 -0.029 0.000 0.837 12 G HN 0.762 nan 8.290 nan 0.000 0.518 13 T N -1.706 112.850 114.554 0.002 0.000 2.907 13 T HA 0.775 5.127 4.350 0.003 0.000 0.292 13 T C -0.455 174.266 174.700 0.034 0.000 1.043 13 T CA -0.782 61.335 62.100 0.029 0.000 1.003 13 T CB 2.163 71.045 68.868 0.022 0.000 1.084 13 T HN 1.077 nan 8.240 nan 0.000 0.483 14 S N -0.001 115.745 115.700 0.077 0.000 2.565 14 S HA 0.328 4.799 4.470 0.003 0.000 0.274 14 S C -0.307 174.389 174.600 0.161 0.000 1.144 14 S CA -0.632 57.614 58.200 0.077 0.000 0.849 14 S CB 1.731 64.953 63.200 0.035 0.000 1.103 14 S HN 0.835 nan 8.310 nan 0.000 0.455 15 E N 1.210 121.483 120.200 0.121 0.000 2.479 15 E HA 0.094 4.445 4.350 0.003 0.000 0.193 15 E C 0.913 177.627 176.600 0.189 0.000 1.049 15 E CA 0.108 56.601 56.400 0.155 0.000 0.870 15 E CB 0.295 30.039 29.700 0.073 0.000 0.944 15 E HN 0.650 nan 8.360 nan 0.000 0.492 16 E N 0.416 120.680 120.200 0.107 0.000 2.076 16 E HA 0.068 4.420 4.350 0.003 0.000 0.190 16 E C 0.961 177.512 176.600 -0.082 0.000 0.979 16 E CA 0.612 57.029 56.400 0.028 0.000 0.807 16 E CB 0.395 30.085 29.700 -0.017 0.000 0.761 16 E HN 0.162 nan 8.360 nan 0.000 0.454 17 G N -0.990 107.643 108.800 -0.279 0.000 2.324 17 G HA2 0.043 4.004 3.960 0.003 0.000 0.293 17 G HA3 0.043 4.004 3.960 0.003 0.000 0.293 17 G C -0.006 174.465 174.900 -0.715 0.000 1.297 17 G CA -0.792 43.807 45.100 -0.836 0.000 0.853 17 G HN 0.011 nan 8.290 nan 0.000 0.535 18 L N -0.207 120.604 121.223 -0.685 0.000 1.989 18 L HA -0.067 4.275 4.340 0.003 0.000 0.211 18 L C 2.871 179.638 176.870 -0.171 0.000 1.071 18 L CA 2.080 56.738 54.840 -0.304 0.000 0.749 18 L CB -0.389 41.562 42.059 -0.180 0.000 0.890 18 L HN 0.704 nan 8.230 nan 0.000 0.431 19 E N 0.162 120.270 120.200 -0.154 0.000 2.085 19 E HA -0.217 4.135 4.350 0.003 0.000 0.194 19 E C 2.229 178.762 176.600 -0.111 0.000 0.994 19 E CA 1.445 57.782 56.400 -0.105 0.000 0.801 19 E CB -0.311 29.343 29.700 -0.077 0.000 0.743 19 E HN 0.467 nan 8.360 nan 0.000 0.453 20 A N 0.768 123.517 122.820 -0.119 0.000 1.972 20 A HA -0.111 4.211 4.320 0.003 0.000 0.219 20 A C 2.328 179.865 177.584 -0.078 0.000 1.169 20 A CA 1.783 53.767 52.037 -0.089 0.000 0.635 20 A CB -0.739 18.215 19.000 -0.076 0.000 0.810 20 A HN 0.298 nan 8.150 nan 0.000 0.446 21 A N -0.013 122.761 122.820 -0.077 0.000 1.898 21 A HA -0.046 4.276 4.320 0.003 0.000 0.216 21 A C 2.113 179.647 177.584 -0.083 0.000 1.181 21 A CA 1.436 53.447 52.037 -0.043 0.000 0.620 21 A CB -0.561 18.442 19.000 0.004 0.000 0.819 21 A HN 0.485 nan 8.150 nan 0.000 0.442 22 I N -0.418 120.078 120.570 -0.122 0.000 2.179 22 I HA -0.284 3.888 4.170 0.003 0.000 0.242 22 I C 2.707 178.684 176.117 -0.234 0.000 1.088 22 I CA 1.259 62.430 61.300 -0.215 0.000 1.357 22 I CB -0.380 37.452 38.000 -0.280 0.000 1.051 22 I HN 0.366 nan 8.210 nan 0.000 0.409 23 Q N 0.568 120.263 119.800 -0.175 0.000 2.124 23 Q HA -0.179 4.162 4.340 0.003 0.000 0.202 23 Q C 2.450 178.383 176.000 -0.113 0.000 0.977 23 Q CA 1.753 57.470 55.803 -0.143 0.000 0.850 23 Q CB -0.383 28.296 28.738 -0.098 0.000 0.901 23 Q HN 0.588 nan 8.270 nan 0.000 0.429 24 A N 1.200 123.964 122.820 -0.093 0.000 1.902 24 A HA -0.097 4.225 4.320 0.003 0.000 0.217 24 A C 2.360 179.896 177.584 -0.080 0.000 1.181 24 A CA 1.857 53.852 52.037 -0.070 0.000 0.623 24 A CB -0.642 18.328 19.000 -0.049 0.000 0.818 24 A HN 0.374 nan 8.150 nan 0.000 0.443 25 A N -0.200 122.562 122.820 -0.098 0.000 1.902 25 A HA -0.029 4.293 4.320 0.003 0.000 0.217 25 A C 2.144 179.660 177.584 -0.114 0.000 1.181 25 A CA 1.489 53.467 52.037 -0.099 0.000 0.623 25 A CB -0.604 18.331 19.000 -0.108 0.000 0.818 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 L N -0.926 120.209 121.223 -0.147 0.000 2.141 26 L HA -0.146 4.196 4.340 0.003 0.000 0.209 26 L C 3.027 179.837 176.870 -0.098 0.000 1.094 26 L CA 0.898 55.658 54.840 -0.133 0.000 0.763 26 L CB -0.603 41.358 42.059 -0.162 0.000 0.908 26 L HN 0.442 nan 8.230 nan 0.000 0.437 27 A N 0.325 123.091 122.820 -0.089 0.000 1.930 27 A HA -0.219 4.102 4.320 0.003 0.000 0.217 27 A C 2.382 179.923 177.584 -0.072 0.000 1.175 27 A CA 1.613 53.607 52.037 -0.071 0.000 0.627 27 A CB -0.391 18.573 19.000 -0.060 0.000 0.815 27 A HN 0.266 nan 8.150 nan 0.000 0.443 28 R N 0.234 120.690 120.500 -0.074 0.000 2.073 28 R HA 0.073 4.415 4.340 0.003 0.000 0.229 28 R C 2.130 178.376 176.300 -0.091 0.000 1.120 28 R CA 1.774 57.831 56.100 -0.072 0.000 0.967 28 R CB -0.964 29.298 30.300 -0.063 0.000 0.862 28 R HN 0.359 nan 8.270 nan 0.000 0.436 29 A N 0.782 123.539 122.820 -0.105 0.000 1.908 29 A HA -0.201 4.121 4.320 0.003 0.000 0.218 29 A C 2.234 179.719 177.584 -0.165 0.000 1.181 29 A CA 1.737 53.688 52.037 -0.143 0.000 0.627 29 A CB -0.662 18.253 19.000 -0.142 0.000 0.818 29 A HN 0.426 nan 8.150 nan 0.000 0.445 30 R N 0.010 120.433 120.500 -0.128 0.000 2.200 30 R HA -0.128 4.214 4.340 0.003 0.000 0.234 30 R C 1.734 177.964 176.300 -0.116 0.000 1.127 30 R CA 1.609 57.637 56.100 -0.120 0.000 0.989 30 R CB -0.199 30.050 30.300 -0.085 0.000 0.869 30 R HN 0.548 nan 8.270 nan 0.000 0.459 31 K N -0.882 119.455 120.400 -0.104 0.000 2.288 31 K HA -0.052 4.270 4.320 0.003 0.000 0.201 31 K C 1.356 177.897 176.600 -0.099 0.000 1.048 31 K CA 1.654 57.888 56.287 -0.088 0.000 0.956 31 K CB 0.326 32.783 32.500 -0.071 0.000 0.746 31 K HN 0.365 nan 8.250 nan 0.000 0.461 32 T N -3.011 111.465 114.554 -0.130 0.000 3.087 32 T HA 0.276 4.628 4.350 0.003 0.000 0.283 32 T C 0.202 174.782 174.700 -0.200 0.000 0.956 32 T CA -0.479 61.541 62.100 -0.134 0.000 0.894 32 T CB 0.163 68.965 68.868 -0.109 0.000 1.160 32 T HN -0.130 nan 8.240 nan 0.000 0.532 33 L N 1.849 122.901 121.223 -0.284 0.000 2.341 33 L HA 0.669 5.011 4.340 0.003 0.000 0.278 33 L C -0.006 176.653 176.870 -0.352 0.000 1.005 33 L CA -1.165 53.393 54.840 -0.470 0.000 0.818 33 L CB 2.139 43.694 42.059 -0.839 0.000 1.259 33 L HN -0.029 nan 8.230 nan 0.000 0.418 34 R N 1.296 121.627 120.500 -0.282 0.000 2.674 34 R HA 0.445 4.786 4.340 0.003 0.000 0.266 34 R C -0.410 175.807 176.300 -0.138 0.000 1.016 34 R CA -0.981 54.939 56.100 -0.301 0.000 1.062 34 R CB 0.847 30.894 30.300 -0.422 0.000 1.142 34 R HN 0.636 nan 8.270 nan 0.000 0.517 35 H N -0.165 118.953 119.070 0.080 0.000 2.770 35 H HA -0.159 4.399 4.556 0.002 0.000 0.309 35 H C -0.449 175.012 175.328 0.221 0.000 1.206 35 H CA 0.306 56.444 56.048 0.150 0.000 1.147 35 H CB -1.836 28.027 29.762 0.168 0.000 1.422 35 H HN 0.421 nan 8.280 nan 0.000 0.420 36 L N 1.055 122.389 121.223 0.185 0.000 2.499 36 L HA -0.012 4.330 4.340 0.003 0.000 0.273 36 L C 1.269 178.284 176.870 0.241 0.000 1.195 36 L CA 0.562 55.515 54.840 0.189 0.000 0.882 36 L CB 0.461 42.555 42.059 0.058 0.000 1.133 36 L HN 0.164 nan 8.230 nan 0.000 0.483 37 D N 1.520 122.095 120.400 0.291 0.000 2.766 37 D HA 0.100 4.742 4.640 0.003 0.000 0.284 37 D C -0.227 176.321 176.300 0.412 0.000 1.050 37 D CA 0.507 54.730 54.000 0.372 0.000 0.945 37 D CB 0.554 41.679 40.800 0.543 0.000 1.272 37 D HN 0.558 nan 8.370 nan 0.000 0.482 38 W N 1.009 122.387 121.300 0.130 0.000 3.042 38 W HA 0.595 5.256 4.660 0.002 0.000 0.342 38 W C -1.815 174.806 176.519 0.169 0.000 1.240 38 W CA -1.379 56.005 57.345 0.065 0.000 1.166 38 W CB 0.451 29.870 29.460 -0.068 0.000 1.469 38 W HN -0.165 nan 8.180 nan 0.000 0.579 39 F N -0.198 119.787 119.950 0.058 0.000 2.626 39 F HA 0.825 5.353 4.527 0.002 0.000 0.311 39 F C -1.183 174.696 175.800 0.132 0.000 1.088 39 F CA -1.641 56.322 58.000 -0.061 0.000 0.949 39 F CB 2.085 41.067 39.000 -0.030 0.000 1.322 39 F HN 0.474 nan 8.300 nan 0.000 0.461 40 E N 1.637 121.992 120.200 0.258 0.000 2.260 40 E HA 0.485 4.836 4.350 0.003 0.000 0.266 40 E C -1.519 175.221 176.600 0.234 0.000 0.887 40 E CA -1.120 55.398 56.400 0.197 0.000 0.777 40 E CB 2.873 32.688 29.700 0.192 0.000 1.205 40 E HN 0.538 nan 8.360 nan 0.000 0.414 41 V N 4.369 124.418 119.914 0.226 0.000 2.508 41 V HA 0.040 4.162 4.120 0.003 0.000 0.281 41 V C 0.886 177.048 176.094 0.113 0.000 1.041 41 V CA 0.006 62.413 62.300 0.178 0.000 1.016 41 V CB 0.949 32.875 31.823 0.172 0.000 0.984 41 V HN 0.651 nan 8.190 nan 0.000 0.478 42 K N 2.809 123.264 120.400 0.091 0.000 2.287 42 K HA 0.341 4.663 4.320 0.003 0.000 0.199 42 K C 0.358 176.992 176.600 0.056 0.000 1.061 42 K CA 0.565 56.893 56.287 0.068 0.000 0.976 42 K CB 0.660 33.196 32.500 0.060 0.000 0.898 42 K HN 0.723 nan 8.250 nan 0.000 0.492 43 E N 0.005 120.239 120.200 0.056 0.000 2.372 43 E HA 0.447 4.799 4.350 0.003 0.000 0.279 43 E C -1.078 175.554 176.600 0.054 0.000 0.946 43 E CA -0.445 55.985 56.400 0.049 0.000 0.769 43 E CB 2.721 32.444 29.700 0.039 0.000 1.230 43 E HN -0.095 nan 8.360 nan 0.000 0.442 44 I N 2.960 123.563 120.570 0.055 0.000 2.447 44 I HA 0.481 4.652 4.170 0.003 0.000 0.287 44 I C -0.131 176.022 176.117 0.059 0.000 1.023 44 I CA -0.470 60.871 61.300 0.068 0.000 1.083 44 I CB 1.127 39.174 38.000 0.079 0.000 1.245 44 I HN 0.484 nan 8.210 nan 0.000 0.434 45 R N 4.403 124.938 120.500 0.057 0.000 3.006 45 R HA 0.962 5.304 4.340 0.003 0.000 0.261 45 R C -0.758 175.549 176.300 0.012 0.000 1.113 45 R CA -1.125 54.992 56.100 0.029 0.000 0.973 45 R CB 1.955 32.266 30.300 0.017 0.000 1.341 45 R HN 0.642 nan 8.270 nan 0.000 0.437 46 G N -0.278 108.504 108.800 -0.030 0.000 2.322 46 G HA2 0.360 4.322 3.960 0.003 0.000 0.295 46 G HA3 0.360 4.322 3.960 0.003 0.000 0.295 46 G C -1.303 173.544 174.900 -0.087 0.000 1.369 46 G CA -0.270 44.784 45.100 -0.078 0.000 0.821 46 G HN 0.819 nan 8.290 nan 0.000 0.536 47 T N -1.640 112.849 114.554 -0.108 0.000 2.943 47 T HA 0.780 5.132 4.350 0.003 0.000 0.284 47 T C -0.044 174.589 174.700 -0.111 0.000 1.015 47 T CA -0.677 61.372 62.100 -0.085 0.000 1.042 47 T CB 1.672 70.502 68.868 -0.063 0.000 1.055 47 T HN 0.566 nan 8.240 nan 0.000 0.500 48 I N 1.072 121.594 120.570 -0.079 0.000 2.404 48 I HA 0.639 4.811 4.170 0.003 0.000 0.293 48 I C 0.786 176.868 176.117 -0.057 0.000 0.992 48 I CA -0.785 60.469 61.300 -0.076 0.000 1.149 48 I CB 1.815 39.781 38.000 -0.057 0.000 1.315 48 I HN 0.965 nan 8.210 nan 0.000 0.446 49 G N 3.166 111.932 108.800 -0.057 0.000 3.175 49 G HA2 0.318 4.280 3.960 0.003 0.000 0.255 49 G HA3 0.318 4.280 3.960 0.003 0.000 0.255 49 G C 0.478 175.361 174.900 -0.030 0.000 1.352 49 G CA -0.323 44.753 45.100 -0.039 0.000 1.037 49 G HN 0.730 nan 8.290 nan 0.000 0.556 50 E N -1.136 119.051 120.200 -0.021 0.000 2.204 50 E HA 0.057 4.409 4.350 0.003 0.000 0.195 50 E C 1.414 178.006 176.600 -0.013 0.000 0.990 50 E CA 1.202 57.593 56.400 -0.015 0.000 0.821 50 E CB 0.017 29.711 29.700 -0.011 0.000 0.750 50 E HN 0.365 nan 8.360 nan 0.000 0.477 51 A N 0.851 123.662 122.820 -0.015 0.000 3.003 51 A HA 0.596 4.918 4.320 0.003 0.000 0.301 51 A C 0.892 178.467 177.584 -0.015 0.000 1.280 51 A CA 0.124 52.155 52.037 -0.009 0.000 0.973 51 A CB -0.365 18.634 19.000 -0.002 0.000 1.110 51 A HN 0.452 nan 8.150 nan 0.000 0.590 52 G N -0.770 108.015 108.800 -0.025 0.000 2.527 52 G HA2 -0.187 3.775 3.960 0.003 0.000 0.262 52 G HA3 -0.187 3.775 3.960 0.003 0.000 0.262 52 G C 0.126 174.979 174.900 -0.078 0.000 1.153 52 G CA -0.236 44.841 45.100 -0.038 0.000 0.954 52 G HN 0.970 nan 8.290 nan 0.000 0.552 53 V N 2.629 122.470 119.914 -0.122 0.000 2.585 53 V HA 0.331 4.453 4.120 0.003 0.000 0.296 53 V C 1.650 177.621 176.094 -0.204 0.000 1.035 53 V CA 1.638 63.781 62.300 -0.262 0.000 1.084 53 V CB 1.296 32.765 31.823 -0.591 0.000 0.953 53 V HN 0.922 nan 8.190 nan 0.000 0.483 54 K N 3.693 123.981 120.400 -0.187 0.000 2.102 54 K HA 0.153 4.475 4.320 0.003 0.000 0.206 54 K C 0.710 177.241 176.600 -0.114 0.000 1.031 54 K CA 0.393 56.614 56.287 -0.109 0.000 0.962 54 K CB 0.288 32.742 32.500 -0.076 0.000 0.811 54 K HN 0.764 nan 8.250 nan 0.000 0.453 55 E N -0.000 120.113 120.200 -0.145 0.000 2.224 55 E HA 0.162 4.514 4.350 0.003 0.000 0.265 55 E C -1.607 174.909 176.600 -0.139 0.000 0.878 55 E CA -0.774 55.578 56.400 -0.080 0.000 0.759 55 E CB 0.927 30.610 29.700 -0.028 0.000 1.164 55 E HN 0.096 nan 8.360 nan 0.000 0.414 56 Y N 2.159 122.454 120.300 -0.008 0.000 2.309 56 Y HA 0.211 4.764 4.550 0.004 0.000 0.327 56 Y C 0.198 176.092 175.900 -0.010 0.000 1.172 56 Y CA -0.020 58.076 58.100 -0.007 0.000 1.280 56 Y CB 1.241 39.696 38.460 -0.008 0.000 1.234 56 Y HN 0.378 nan 8.280 nan 0.000 0.512 57 Q N 2.263 122.140 119.800 0.129 0.000 2.290 57 Q HA 0.555 4.897 4.340 0.003 0.000 0.269 57 Q C -1.577 174.464 176.000 0.069 0.000 1.016 57 Q CA -0.762 55.083 55.803 0.071 0.000 0.754 57 Q CB 2.493 31.251 28.738 0.033 0.000 1.247 57 Q HN 0.399 nan 8.270 nan 0.000 0.451 58 V N 3.113 123.057 119.914 0.049 0.000 2.378 58 V HA 0.311 4.432 4.120 0.003 0.000 0.288 58 V C -0.153 175.956 176.094 0.025 0.000 1.016 58 V CA -0.783 61.541 62.300 0.040 0.000 0.840 58 V CB 1.657 33.494 31.823 0.023 0.000 0.994 58 V HN 0.536 nan 8.190 nan 0.000 0.431 59 V N 7.264 127.199 119.914 0.035 0.000 2.432 59 V HA 0.517 4.639 4.120 0.003 0.000 0.271 59 V C -0.114 176.008 176.094 0.047 0.000 1.046 59 V CA -0.216 62.103 62.300 0.033 0.000 0.945 59 V CB 0.913 32.756 31.823 0.034 0.000 0.992 59 V HN 0.757 nan 8.190 nan 0.000 0.471 60 L N 2.790 124.037 121.223 0.041 0.000 2.409 60 L HA 0.816 5.158 4.340 0.003 0.000 0.255 60 L C -0.654 176.250 176.870 0.057 0.000 1.027 60 L CA -0.836 54.047 54.840 0.072 0.000 0.834 60 L CB 1.748 43.860 42.059 0.089 0.000 1.426 60 L HN 0.305 nan 8.230 nan 0.000 0.411 61 E N 0.892 121.136 120.200 0.074 0.000 2.166 61 E HA 0.625 4.977 4.350 0.003 0.000 0.275 61 E C -1.210 175.373 176.600 -0.028 0.000 0.941 61 E CA -0.610 55.807 56.400 0.027 0.000 0.784 61 E CB 2.669 32.393 29.700 0.039 0.000 1.115 61 E HN 0.505 nan 8.360 nan 0.000 0.399 62 V N 1.753 121.626 119.914 -0.070 0.000 2.417 62 V HA 0.525 4.647 4.120 0.003 0.000 0.291 62 V C 0.421 176.350 176.094 -0.274 0.000 1.024 62 V CA -0.786 61.435 62.300 -0.132 0.000 0.861 62 V CB 1.826 33.638 31.823 -0.017 0.000 0.985 62 V HN 0.711 nan 8.190 nan 0.000 0.436 63 G N 4.314 112.602 108.800 -0.853 0.000 2.379 63 G HA2 0.773 4.735 3.960 0.003 0.000 0.327 63 G HA3 0.773 4.735 3.960 0.003 0.000 0.327 63 G C -1.088 173.571 174.900 -0.402 0.000 1.145 63 G CA -0.393 43.943 45.100 -1.273 0.000 0.905 63 G HN 0.712 nan 8.290 nan 0.000 0.466 64 F N -0.070 119.805 119.950 -0.126 0.000 2.631 64 F HA 0.705 5.233 4.527 0.002 0.000 0.308 64 F C -0.327 175.654 175.800 0.301 0.000 1.097 64 F CA -1.699 56.389 58.000 0.148 0.000 0.952 64 F CB 1.706 40.743 39.000 0.063 0.000 1.307 64 F HN 0.524 nan 8.300 nan 0.000 0.450 65 R N 2.734 123.474 120.500 0.401 0.000 2.390 65 R HA 0.533 4.875 4.340 0.003 0.000 0.291 65 R C -1.076 175.242 176.300 0.029 0.000 1.070 65 R CA -0.476 55.598 56.100 -0.044 0.000 1.014 65 R CB 0.671 30.880 30.300 -0.152 0.000 1.007 65 R HN 0.885 nan 8.270 nan 0.000 0.466 66 L N 3.559 124.696 121.223 -0.143 0.000 2.395 66 L HA 0.235 4.576 4.340 0.003 0.000 0.269 66 L C 0.588 177.425 176.870 -0.055 0.000 1.133 66 L CA -0.189 54.642 54.840 -0.015 0.000 0.812 66 L CB 1.274 43.295 42.059 -0.063 0.000 1.125 66 L HN 0.663 nan 8.230 nan 0.000 0.452 67 E N 1.288 121.507 120.200 0.033 0.000 2.342 67 E HA 0.102 4.454 4.350 0.003 0.000 0.257 67 E C -0.116 176.472 176.600 -0.020 0.000 1.150 67 E CA -0.563 55.834 56.400 -0.006 0.000 0.926 67 E CB 0.813 30.566 29.700 0.088 0.000 1.074 67 E HN 0.502 nan 8.360 nan 0.000 0.449 68 E N 0.000 120.184 120.200 -0.027 0.000 2.725 68 E HA 0.000 4.352 4.350 0.003 0.000 0.291 68 E CA 0.000 56.386 56.400 -0.022 0.000 0.976 68 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440