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 2ux9_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFALEET 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 3.954 3.960 -0.009 0.000 0.244 2 G C 0.000 174.876 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 K N -0.480 119.884 120.400 -0.060 0.000 2.469 3 K HA 0.411 4.725 4.320 -0.009 0.000 0.274 3 K C -0.552 175.940 176.600 -0.181 0.000 0.983 3 K CA 0.146 56.329 56.287 -0.173 0.000 0.974 3 K CB 1.178 33.516 32.500 -0.270 0.000 0.913 3 K HN 0.223 nan 8.250 nan 0.000 0.493 4 V N 3.353 123.095 119.914 -0.287 0.000 2.604 4 V HA 0.327 4.441 4.120 -0.009 0.000 0.305 4 V C -1.070 174.816 176.094 -0.346 0.000 1.043 4 V CA -0.911 61.283 62.300 -0.177 0.000 0.888 4 V CB 0.965 32.734 31.823 -0.090 0.000 0.995 4 V HN 0.570 nan 8.190 nan 0.000 0.429 5 Y N 2.266 122.553 120.300 -0.023 0.000 2.487 5 Y HA 0.669 5.214 4.550 -0.010 0.000 0.337 5 Y C 0.141 175.921 175.900 -0.201 0.000 1.076 5 Y CA -0.838 57.218 58.100 -0.073 0.000 1.115 5 Y CB 1.885 40.432 38.460 0.146 0.000 1.235 5 Y HN 0.513 nan 8.280 nan 0.000 0.468 6 K N 1.679 121.859 120.400 -0.367 0.000 2.203 6 K HA 0.507 4.821 4.320 -0.009 0.000 0.251 6 K C -1.506 174.839 176.600 -0.426 0.000 0.944 6 K CA -0.786 55.232 56.287 -0.449 0.000 0.829 6 K CB 1.030 33.123 32.500 -0.677 0.000 1.125 6 K HN 0.594 nan 8.250 nan 0.000 0.430 7 K N 2.562 122.860 120.400 -0.170 0.000 2.244 7 K HA 0.359 4.674 4.320 -0.009 0.000 0.260 7 K C -1.016 175.586 176.600 0.004 0.000 0.951 7 K CA -1.015 55.209 56.287 -0.105 0.000 0.826 7 K CB 1.862 34.330 32.500 -0.054 0.000 1.108 7 K HN 0.437 nan 8.250 nan 0.000 0.433 8 V N -0.833 119.126 119.914 0.074 0.000 2.628 8 V HA 0.457 4.572 4.120 -0.009 0.000 0.306 8 V C -0.495 175.621 176.094 0.038 0.000 1.045 8 V CA -0.921 61.432 62.300 0.088 0.000 0.905 8 V CB 1.745 33.658 31.823 0.150 0.000 0.997 8 V HN 0.818 nan 8.190 nan 0.000 0.436 9 E N 3.230 123.448 120.200 0.030 0.000 2.109 9 E HA 0.624 4.968 4.350 -0.009 0.000 0.278 9 E C -1.268 175.339 176.600 0.012 0.000 0.954 9 E CA -0.530 55.882 56.400 0.019 0.000 0.779 9 E CB 1.215 30.928 29.700 0.022 0.000 1.093 9 E HN 0.766 nan 8.360 nan 0.000 0.401 10 L N 3.138 124.361 121.223 0.001 0.000 2.303 10 L HA 0.608 4.943 4.340 -0.009 0.000 0.266 10 L C -0.770 176.094 176.870 -0.010 0.000 1.011 10 L CA -1.341 53.493 54.840 -0.011 0.000 0.818 10 L CB 2.069 44.111 42.059 -0.029 0.000 1.326 10 L HN 0.286 nan 8.230 nan 0.000 0.435 11 V N 0.582 120.488 119.914 -0.013 0.000 2.376 11 V HA 0.495 4.610 4.120 -0.009 0.000 0.287 11 V C 0.394 176.477 176.094 -0.018 0.000 1.015 11 V CA -0.587 61.708 62.300 -0.009 0.000 0.834 11 V CB 1.298 33.121 31.823 0.000 0.000 1.001 11 V HN 0.862 nan 8.190 nan 0.000 0.428 12 G N 2.847 111.631 108.800 -0.027 0.000 2.395 12 G HA2 0.618 4.573 3.960 -0.009 0.000 0.283 12 G HA3 0.618 4.573 3.960 -0.009 0.000 0.283 12 G C 0.001 174.897 174.900 -0.006 0.000 1.178 12 G CA -0.005 45.076 45.100 -0.033 0.000 0.837 12 G HN 0.794 nan 8.290 nan 0.000 0.518 13 T N -1.868 112.687 114.554 0.001 0.000 2.907 13 T HA 0.758 5.103 4.350 -0.009 0.000 0.292 13 T C -0.508 174.213 174.700 0.035 0.000 1.043 13 T CA -0.809 61.308 62.100 0.028 0.000 1.003 13 T CB 2.137 71.017 68.868 0.020 0.000 1.084 13 T HN 1.012 nan 8.240 nan 0.000 0.483 14 S N 0.139 115.886 115.700 0.080 0.000 2.543 14 S HA 0.311 4.776 4.470 -0.009 0.000 0.274 14 S C 0.145 174.843 174.600 0.163 0.000 1.149 14 S CA -0.647 57.605 58.200 0.086 0.000 0.866 14 S CB 1.726 64.959 63.200 0.056 0.000 1.111 14 S HN 0.824 nan 8.310 nan 0.000 0.457 15 E N 1.622 121.890 120.200 0.115 0.000 2.358 15 E HA -0.027 4.318 4.350 -0.009 0.000 0.195 15 E C 1.006 177.734 176.600 0.214 0.000 1.010 15 E CA 0.602 57.079 56.400 0.129 0.000 0.856 15 E CB 0.206 29.939 29.700 0.056 0.000 0.795 15 E HN 0.671 nan 8.360 nan 0.000 0.504 16 E N 0.216 120.511 120.200 0.158 0.000 2.086 16 E HA 0.096 4.440 4.350 -0.009 0.000 0.190 16 E C 0.931 177.543 176.600 0.021 0.000 0.975 16 E CA 0.554 57.008 56.400 0.090 0.000 0.813 16 E CB 0.494 30.208 29.700 0.023 0.000 0.768 16 E HN 0.158 nan 8.360 nan 0.000 0.457 17 G N -0.885 107.835 108.800 -0.134 0.000 2.315 17 G HA2 0.114 4.068 3.960 -0.009 0.000 0.294 17 G HA3 0.114 4.068 3.960 -0.009 0.000 0.294 17 G C -0.103 174.465 174.900 -0.553 0.000 1.300 17 G CA -0.837 43.894 45.100 -0.616 0.000 0.843 17 G HN -0.004 nan 8.290 nan 0.000 0.527 18 L N -0.281 120.606 121.223 -0.560 0.000 2.027 18 L HA 0.036 4.371 4.340 -0.009 0.000 0.206 18 L C 2.807 179.581 176.870 -0.160 0.000 1.074 18 L CA 1.600 56.264 54.840 -0.293 0.000 0.745 18 L CB -0.359 41.570 42.059 -0.216 0.000 0.898 18 L HN 0.639 nan 8.230 nan 0.000 0.433 19 E N 0.516 120.631 120.200 -0.142 0.000 2.085 19 E HA -0.203 4.141 4.350 -0.009 0.000 0.194 19 E C 2.266 178.807 176.600 -0.100 0.000 0.994 19 E CA 1.454 57.796 56.400 -0.097 0.000 0.801 19 E CB -0.321 29.337 29.700 -0.070 0.000 0.743 19 E HN 0.444 nan 8.360 nan 0.000 0.453 20 A N 0.832 123.594 122.820 -0.097 0.000 1.933 20 A HA -0.090 4.224 4.320 -0.009 0.000 0.218 20 A C 2.342 179.887 177.584 -0.065 0.000 1.175 20 A CA 1.774 53.769 52.037 -0.070 0.000 0.628 20 A CB -0.772 18.198 19.000 -0.050 0.000 0.814 20 A HN 0.292 nan 8.150 nan 0.000 0.444 21 A N 0.002 122.784 122.820 -0.063 0.000 1.898 21 A HA -0.064 4.250 4.320 -0.009 0.000 0.216 21 A C 2.109 179.641 177.584 -0.086 0.000 1.181 21 A CA 1.474 53.485 52.037 -0.042 0.000 0.620 21 A CB -0.587 18.414 19.000 0.001 0.000 0.819 21 A HN 0.490 nan 8.150 nan 0.000 0.442 22 I N -0.434 120.058 120.570 -0.129 0.000 2.179 22 I HA -0.293 3.872 4.170 -0.009 0.000 0.242 22 I C 2.713 178.690 176.117 -0.234 0.000 1.088 22 I CA 1.308 62.470 61.300 -0.229 0.000 1.357 22 I CB -0.369 37.444 38.000 -0.313 0.000 1.051 22 I HN 0.358 nan 8.210 nan 0.000 0.409 23 Q N 0.522 120.219 119.800 -0.171 0.000 2.170 23 Q HA -0.179 4.156 4.340 -0.009 0.000 0.203 23 Q C 2.449 178.385 176.000 -0.107 0.000 0.976 23 Q CA 1.765 57.488 55.803 -0.134 0.000 0.858 23 Q CB -0.362 28.322 28.738 -0.090 0.000 0.907 23 Q HN 0.598 nan 8.270 nan 0.000 0.433 24 A N 1.115 123.882 122.820 -0.089 0.000 1.898 24 A HA -0.062 4.252 4.320 -0.009 0.000 0.216 24 A C 2.358 179.896 177.584 -0.077 0.000 1.181 24 A CA 1.730 53.727 52.037 -0.067 0.000 0.620 24 A CB -0.617 18.355 19.000 -0.047 0.000 0.819 24 A HN 0.366 nan 8.150 nan 0.000 0.442 25 A N -0.166 122.596 122.820 -0.096 0.000 1.902 25 A HA -0.052 4.263 4.320 -0.009 0.000 0.217 25 A C 2.161 179.680 177.584 -0.109 0.000 1.181 25 A CA 1.541 53.520 52.037 -0.097 0.000 0.623 25 A CB -0.607 18.327 19.000 -0.110 0.000 0.818 25 A HN 0.474 nan 8.150 nan 0.000 0.443 26 L N -0.986 120.155 121.223 -0.138 0.000 2.093 26 L HA -0.134 4.200 4.340 -0.009 0.000 0.208 26 L C 3.062 179.877 176.870 -0.091 0.000 1.085 26 L CA 0.884 55.650 54.840 -0.123 0.000 0.755 26 L CB -0.582 41.387 42.059 -0.149 0.000 0.904 26 L HN 0.441 nan 8.230 nan 0.000 0.435 27 A N 0.333 123.104 122.820 -0.082 0.000 1.902 27 A HA -0.239 4.076 4.320 -0.009 0.000 0.217 27 A C 2.365 179.909 177.584 -0.066 0.000 1.181 27 A CA 1.740 53.737 52.037 -0.065 0.000 0.623 27 A CB -0.423 18.544 19.000 -0.055 0.000 0.818 27 A HN 0.275 nan 8.150 nan 0.000 0.443 28 R N 0.330 120.789 120.500 -0.068 0.000 2.075 28 R HA 0.035 4.369 4.340 -0.009 0.000 0.232 28 R C 2.125 178.375 176.300 -0.083 0.000 1.126 28 R CA 1.922 57.982 56.100 -0.066 0.000 0.963 28 R CB -1.060 29.204 30.300 -0.059 0.000 0.858 28 R HN 0.362 nan 8.270 nan 0.000 0.435 29 A N 0.713 123.475 122.820 -0.097 0.000 1.908 29 A HA -0.175 4.140 4.320 -0.009 0.000 0.218 29 A C 2.256 179.754 177.584 -0.144 0.000 1.181 29 A CA 1.682 53.641 52.037 -0.130 0.000 0.627 29 A CB -0.628 18.291 19.000 -0.134 0.000 0.818 29 A HN 0.423 nan 8.150 nan 0.000 0.445 30 R N -0.027 120.405 120.500 -0.113 0.000 2.237 30 R HA -0.081 4.254 4.340 -0.009 0.000 0.219 30 R C 1.748 177.989 176.300 -0.098 0.000 1.080 30 R CA 1.321 57.358 56.100 -0.105 0.000 0.995 30 R CB -0.184 30.071 30.300 -0.075 0.000 0.875 30 R HN 0.535 nan 8.270 nan 0.000 0.462 31 K N -0.678 119.670 120.400 -0.087 0.000 2.147 31 K HA -0.091 4.223 4.320 -0.009 0.000 0.205 31 K C 1.557 178.107 176.600 -0.083 0.000 1.049 31 K CA 1.900 58.143 56.287 -0.074 0.000 0.936 31 K CB 0.162 32.625 32.500 -0.062 0.000 0.722 31 K HN 0.372 nan 8.250 nan 0.000 0.446 32 T N -2.912 111.578 114.554 -0.107 0.000 2.986 32 T HA 0.270 4.614 4.350 -0.009 0.000 0.264 32 T C 0.468 175.074 174.700 -0.157 0.000 0.964 32 T CA -0.425 61.609 62.100 -0.110 0.000 0.895 32 T CB 0.222 69.034 68.868 -0.094 0.000 1.163 32 T HN -0.123 nan 8.240 nan 0.000 0.517 33 L N 1.739 122.828 121.223 -0.222 0.000 2.334 33 L HA 0.666 5.001 4.340 -0.009 0.000 0.276 33 L C -0.053 176.652 176.870 -0.275 0.000 1.014 33 L CA -1.207 53.429 54.840 -0.341 0.000 0.815 33 L CB 2.038 43.723 42.059 -0.624 0.000 1.268 33 L HN -0.013 nan 8.230 nan 0.000 0.428 34 R N 1.202 121.554 120.500 -0.247 0.000 2.720 34 R HA 0.471 4.806 4.340 -0.009 0.000 0.272 34 R C -0.512 175.675 176.300 -0.189 0.000 0.991 34 R CA -0.931 54.977 56.100 -0.320 0.000 1.010 34 R CB 0.991 31.018 30.300 -0.456 0.000 1.141 34 R HN 0.651 nan 8.270 nan 0.000 0.494 35 H N -0.271 118.848 119.070 0.082 0.000 2.886 35 H HA -0.150 4.401 4.556 -0.009 0.000 0.294 35 H C -0.565 174.901 175.328 0.229 0.000 1.246 35 H CA 0.264 56.407 56.048 0.158 0.000 1.142 35 H CB -1.851 28.018 29.762 0.178 0.000 1.358 35 H HN 0.436 nan 8.280 nan 0.000 0.406 36 L N 1.252 122.583 121.223 0.181 0.000 2.462 36 L HA 0.013 4.347 4.340 -0.009 0.000 0.272 36 L C 1.216 178.223 176.870 0.228 0.000 1.166 36 L CA 0.527 55.474 54.840 0.179 0.000 0.880 36 L CB 0.472 42.560 42.059 0.048 0.000 1.142 36 L HN 0.122 nan 8.230 nan 0.000 0.473 37 D N 1.620 122.190 120.400 0.284 0.000 2.929 37 D HA 0.104 4.739 4.640 -0.009 0.000 0.291 37 D C -0.255 176.291 176.300 0.411 0.000 1.086 37 D CA 0.510 54.736 54.000 0.376 0.000 0.971 37 D CB 0.482 41.618 40.800 0.561 0.000 1.275 37 D HN 0.540 nan 8.370 nan 0.000 0.469 38 W N 0.928 122.296 121.300 0.113 0.000 3.062 38 W HA 0.604 5.260 4.660 -0.007 0.000 0.336 38 W C -1.701 174.906 176.519 0.147 0.000 1.224 38 W CA -1.368 56.003 57.345 0.045 0.000 1.159 38 W CB 0.474 29.885 29.460 -0.082 0.000 1.454 38 W HN -0.155 nan 8.180 nan 0.000 0.569 39 F N -0.087 119.882 119.950 0.032 0.000 2.603 39 F HA 0.830 5.352 4.527 -0.008 0.000 0.317 39 F C -1.081 174.783 175.800 0.107 0.000 1.066 39 F CA -1.650 56.301 58.000 -0.082 0.000 0.941 39 F CB 2.075 41.050 39.000 -0.043 0.000 1.291 39 F HN 0.471 nan 8.300 nan 0.000 0.472 40 E N 1.534 121.872 120.200 0.231 0.000 2.241 40 E HA 0.468 4.813 4.350 -0.009 0.000 0.263 40 E C -1.488 175.247 176.600 0.225 0.000 0.882 40 E CA -1.124 55.386 56.400 0.184 0.000 0.769 40 E CB 2.775 32.578 29.700 0.172 0.000 1.185 40 E HN 0.538 nan 8.360 nan 0.000 0.415 41 V N 4.588 124.637 119.914 0.224 0.000 2.470 41 V HA 0.011 4.125 4.120 -0.009 0.000 0.276 41 V C 1.064 177.221 176.094 0.106 0.000 1.040 41 V CA 0.120 62.521 62.300 0.169 0.000 1.008 41 V CB 0.783 32.703 31.823 0.161 0.000 0.990 41 V HN 0.668 nan 8.190 nan 0.000 0.477 42 K N 3.107 123.558 120.400 0.084 0.000 2.168 42 K HA 0.275 4.590 4.320 -0.009 0.000 0.201 42 K C 0.330 176.962 176.600 0.052 0.000 1.049 42 K CA 0.673 56.998 56.287 0.063 0.000 0.974 42 K CB 0.605 33.137 32.500 0.054 0.000 0.792 42 K HN 0.729 nan 8.250 nan 0.000 0.463 43 E N 0.079 120.310 120.200 0.052 0.000 2.392 43 E HA 0.405 4.750 4.350 -0.009 0.000 0.279 43 E C -1.090 175.540 176.600 0.051 0.000 0.964 43 E CA -0.468 55.960 56.400 0.046 0.000 0.777 43 E CB 2.547 32.269 29.700 0.037 0.000 1.249 43 E HN -0.075 nan 8.360 nan 0.000 0.449 44 I N 2.172 122.774 120.570 0.053 0.000 2.389 44 I HA 0.465 4.630 4.170 -0.009 0.000 0.288 44 I C -0.080 176.073 176.117 0.061 0.000 0.999 44 I CA -0.392 60.948 61.300 0.066 0.000 1.129 44 I CB 1.214 39.260 38.000 0.076 0.000 1.288 44 I HN 0.275 nan 8.210 nan 0.000 0.444 45 R N 3.455 123.991 120.500 0.060 0.000 2.922 45 R HA 0.936 5.271 4.340 -0.009 0.000 0.256 45 R C -0.522 175.797 176.300 0.032 0.000 1.138 45 R CA -1.201 54.921 56.100 0.038 0.000 0.995 45 R CB 2.243 32.557 30.300 0.024 0.000 1.226 45 R HN 0.757 nan 8.270 nan 0.000 0.481 46 G N -0.316 108.479 108.800 -0.009 0.000 2.356 46 G HA2 0.328 4.282 3.960 -0.009 0.000 0.294 46 G HA3 0.328 4.282 3.960 -0.009 0.000 0.294 46 G C -1.261 173.597 174.900 -0.070 0.000 1.423 46 G CA -0.645 44.422 45.100 -0.055 0.000 0.806 46 G HN 0.577 nan 8.290 nan 0.000 0.527 47 T N -1.662 112.836 114.554 -0.095 0.000 2.943 47 T HA 0.790 5.135 4.350 -0.009 0.000 0.284 47 T C -0.062 174.575 174.700 -0.106 0.000 1.015 47 T CA -0.673 61.379 62.100 -0.079 0.000 1.042 47 T CB 1.651 70.483 68.868 -0.061 0.000 1.055 47 T HN 0.546 nan 8.240 nan 0.000 0.500 48 I N 0.761 121.285 120.570 -0.076 0.000 2.474 48 I HA 0.695 4.859 4.170 -0.009 0.000 0.294 48 I C 0.701 176.785 176.117 -0.056 0.000 1.005 48 I CA -0.792 60.464 61.300 -0.073 0.000 1.113 48 I CB 2.011 39.978 38.000 -0.054 0.000 1.289 48 I HN 0.994 nan 8.210 nan 0.000 0.436 49 G N 2.994 111.761 108.800 -0.055 0.000 3.021 49 G HA2 0.320 4.275 3.960 -0.009 0.000 0.290 49 G HA3 0.320 4.275 3.960 -0.009 0.000 0.290 49 G C 0.060 174.941 174.900 -0.033 0.000 1.291 49 G CA -0.290 44.786 45.100 -0.040 0.000 0.834 49 G HN 0.601 nan 8.290 nan 0.000 0.564 50 E N -0.434 119.751 120.200 -0.025 0.000 2.160 50 E HA -0.053 4.292 4.350 -0.009 0.000 0.195 50 E C 1.910 178.499 176.600 -0.018 0.000 0.991 50 E CA 1.218 57.606 56.400 -0.018 0.000 0.810 50 E CB 0.028 29.719 29.700 -0.014 0.000 0.742 50 E HN 0.378 nan 8.360 nan 0.000 0.466 51 A N 0.125 122.932 122.820 -0.021 0.000 2.500 51 A HA 0.526 4.840 4.320 -0.009 0.000 0.267 51 A C 0.921 178.491 177.584 -0.023 0.000 1.290 51 A CA 0.467 52.494 52.037 -0.017 0.000 0.928 51 A CB 0.092 19.086 19.000 -0.011 0.000 1.066 51 A HN 0.281 nan 8.150 nan 0.000 0.516 52 G N -0.855 107.925 108.800 -0.035 0.000 2.754 52 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.241 52 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.241 52 G C 0.013 174.859 174.900 -0.089 0.000 1.281 52 G CA -0.297 44.774 45.100 -0.048 0.000 0.971 52 G HN 0.844 nan 8.290 nan 0.000 0.569 53 V N 2.733 122.565 119.914 -0.137 0.000 2.540 53 V HA 0.310 4.425 4.120 -0.009 0.000 0.297 53 V C 1.652 177.618 176.094 -0.214 0.000 1.024 53 V CA 1.799 63.934 62.300 -0.275 0.000 1.105 53 V CB 1.200 32.664 31.823 -0.598 0.000 0.938 53 V HN 0.911 nan 8.190 nan 0.000 0.482 54 K N 3.563 123.848 120.400 -0.192 0.000 2.102 54 K HA 0.148 4.463 4.320 -0.009 0.000 0.208 54 K C 0.391 176.910 176.600 -0.135 0.000 1.027 54 K CA 0.460 56.673 56.287 -0.123 0.000 0.958 54 K CB 0.400 32.849 32.500 -0.084 0.000 0.819 54 K HN 0.681 nan 8.250 nan 0.000 0.453 55 E N 0.587 120.694 120.200 -0.154 0.000 2.199 55 E HA 0.154 4.499 4.350 -0.009 0.000 0.265 55 E C -1.419 175.081 176.600 -0.168 0.000 0.882 55 E CA -0.651 55.688 56.400 -0.102 0.000 0.759 55 E CB 1.445 31.122 29.700 -0.037 0.000 1.148 55 E HN 0.166 nan 8.360 nan 0.000 0.412 56 Y N 1.277 121.572 120.300 -0.008 0.000 2.359 56 Y HA 0.124 4.673 4.550 -0.002 0.000 0.330 56 Y C 0.736 176.629 175.900 -0.011 0.000 1.143 56 Y CA 0.189 58.284 58.100 -0.008 0.000 1.318 56 Y CB 0.828 39.283 38.460 -0.009 0.000 1.234 56 Y HN 0.182 nan 8.280 nan 0.000 0.522 57 Q N 2.548 122.428 119.800 0.134 0.000 2.347 57 Q HA 0.496 4.830 4.340 -0.009 0.000 0.265 57 Q C -1.500 174.540 176.000 0.066 0.000 1.024 57 Q CA -0.684 55.161 55.803 0.070 0.000 0.731 57 Q CB 2.164 30.923 28.738 0.034 0.000 1.245 57 Q HN 0.414 nan 8.270 nan 0.000 0.472 58 V N 3.221 123.162 119.914 0.045 0.000 2.347 58 V HA 0.305 4.420 4.120 -0.009 0.000 0.280 58 V C -0.072 176.032 176.094 0.017 0.000 1.021 58 V CA -0.755 61.564 62.300 0.032 0.000 0.847 58 V CB 1.570 33.399 31.823 0.010 0.000 0.990 58 V HN 0.496 nan 8.190 nan 0.000 0.444 59 V N 7.223 127.154 119.914 0.029 0.000 2.406 59 V HA 0.493 4.607 4.120 -0.009 0.000 0.272 59 V C -0.167 175.950 176.094 0.038 0.000 1.043 59 V CA -0.322 61.993 62.300 0.026 0.000 0.915 59 V CB 0.915 32.756 31.823 0.029 0.000 0.988 59 V HN 0.745 nan 8.190 nan 0.000 0.466 60 L N 2.766 124.007 121.223 0.029 0.000 2.376 60 L HA 0.806 5.140 4.340 -0.009 0.000 0.258 60 L C -0.536 176.360 176.870 0.043 0.000 1.013 60 L CA -0.870 54.005 54.840 0.059 0.000 0.822 60 L CB 1.728 43.829 42.059 0.070 0.000 1.388 60 L HN 0.321 nan 8.230 nan 0.000 0.413 61 E N 1.279 121.514 120.200 0.058 0.000 2.216 61 E HA 0.579 4.923 4.350 -0.009 0.000 0.279 61 E C -1.083 175.487 176.600 -0.049 0.000 0.997 61 E CA -0.532 55.873 56.400 0.008 0.000 0.817 61 E CB 2.500 32.209 29.700 0.016 0.000 1.096 61 E HN 0.524 nan 8.360 nan 0.000 0.393 62 V N 1.817 121.673 119.914 -0.096 0.000 2.409 62 V HA 0.484 4.599 4.120 -0.009 0.000 0.291 62 V C 0.393 176.312 176.094 -0.292 0.000 1.020 62 V CA -0.842 61.363 62.300 -0.158 0.000 0.848 62 V CB 1.859 33.660 31.823 -0.037 0.000 0.990 62 V HN 0.713 nan 8.190 nan 0.000 0.430 63 G N 4.454 112.762 108.800 -0.820 0.000 2.343 63 G HA2 0.738 4.692 3.960 -0.009 0.000 0.319 63 G HA3 0.738 4.692 3.960 -0.009 0.000 0.319 63 G C -1.025 173.691 174.900 -0.306 0.000 1.126 63 G CA -0.375 44.044 45.100 -1.135 0.000 0.889 63 G HN 0.720 nan 8.290 nan 0.000 0.457 64 F N 0.880 120.788 119.950 -0.070 0.000 2.588 64 F HA 0.809 5.329 4.527 -0.010 0.000 0.310 64 F C 0.055 176.039 175.800 0.306 0.000 1.082 64 F CA -1.828 56.275 58.000 0.172 0.000 0.929 64 F CB 1.491 40.542 39.000 0.085 0.000 1.254 64 F HN 0.663 nan 8.300 nan 0.000 0.455 65 A N 4.029 127.085 122.820 0.393 0.000 2.401 65 A HA 0.558 4.872 4.320 -0.009 0.000 0.259 65 A C -0.463 177.117 177.584 -0.005 0.000 1.103 65 A CA -0.548 51.447 52.037 -0.070 0.000 0.789 65 A CB 0.175 19.074 19.000 -0.168 0.000 1.035 65 A HN 0.850 nan 8.150 nan 0.000 0.491 66 L N 2.644 123.766 121.223 -0.169 0.000 2.331 66 L HA 0.211 4.546 4.340 -0.009 0.000 0.278 66 L C 0.600 177.427 176.870 -0.071 0.000 1.106 66 L CA -0.199 54.609 54.840 -0.054 0.000 0.824 66 L CB 0.793 42.791 42.059 -0.102 0.000 1.142 66 L HN 0.770 nan 8.230 nan 0.000 0.443 67 E N 2.483 122.693 120.200 0.017 0.000 2.383 67 E HA 0.086 4.430 4.350 -0.009 0.000 0.264 67 E C -0.391 176.197 176.600 -0.020 0.000 1.050 67 E CA -0.351 56.039 56.400 -0.016 0.000 0.896 67 E CB 0.758 30.498 29.700 0.067 0.000 0.982 67 E HN 0.481 nan 8.360 nan 0.000 0.424 68 E N 1.033 121.213 120.200 -0.034 0.000 2.422 68 E HA -0.004 4.340 4.350 -0.009 0.000 0.260 68 E C 0.240 176.838 176.600 -0.004 0.000 1.108 68 E CA 0.094 56.480 56.400 -0.024 0.000 0.943 68 E CB 0.540 30.224 29.700 -0.027 0.000 0.961 68 E HN 0.515 nan 8.360 nan 0.000 0.443 69 T N 0.000 114.552 114.554 -0.003 0.000 0.000 69 T HA 0.000 4.344 4.350 -0.009 0.000 0.000 69 T CA 0.000 62.103 62.100 0.005 0.000 0.000 69 T CB 0.000 68.871 68.868 0.005 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000