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 2v18_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.876 174.900 -0.040 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 K N 0.480 120.851 120.400 -0.047 0.000 2.237 3 K HA 0.626 4.947 4.320 0.001 0.000 0.270 3 K C -0.989 175.527 176.600 -0.140 0.000 1.015 3 K CA -0.207 55.995 56.287 -0.143 0.000 0.949 3 K CB 2.448 34.835 32.500 -0.188 0.000 0.976 3 K HN 0.127 nan 8.250 nan 0.000 0.472 4 V N 2.980 122.744 119.914 -0.250 0.000 2.638 4 V HA 0.307 4.427 4.120 0.001 0.000 0.306 4 V C -1.249 174.659 176.094 -0.310 0.000 1.052 4 V CA -0.973 61.235 62.300 -0.153 0.000 0.885 4 V CB 0.904 32.679 31.823 -0.079 0.000 0.999 4 V HN 0.578 nan 8.190 nan 0.000 0.424 5 Y N 2.285 122.574 120.300 -0.018 0.000 2.457 5 Y HA 0.647 5.198 4.550 0.001 0.000 0.333 5 Y C 0.214 175.992 175.900 -0.202 0.000 1.119 5 Y CA -0.819 57.238 58.100 -0.071 0.000 1.143 5 Y CB 1.650 40.194 38.460 0.140 0.000 1.230 5 Y HN 0.478 nan 8.280 nan 0.000 0.469 6 K N 1.865 122.034 120.400 -0.385 0.000 2.259 6 K HA 0.504 4.825 4.320 0.001 0.000 0.252 6 K C -1.396 174.909 176.600 -0.491 0.000 0.936 6 K CA -0.827 55.177 56.287 -0.470 0.000 0.810 6 K CB 1.106 33.231 32.500 -0.624 0.000 1.143 6 K HN 0.641 nan 8.250 nan 0.000 0.427 7 K N 2.011 122.292 120.400 -0.198 0.000 2.221 7 K HA 0.465 4.785 4.320 0.001 0.000 0.258 7 K C -1.326 175.274 176.600 -0.001 0.000 0.944 7 K CA -0.874 55.341 56.287 -0.119 0.000 0.823 7 K CB 2.209 34.679 32.500 -0.049 0.000 1.113 7 K HN 0.197 nan 8.250 nan 0.000 0.431 8 V N 2.218 122.168 119.914 0.061 0.000 2.709 8 V HA 0.187 4.308 4.120 0.001 0.000 0.308 8 V C -0.834 175.286 176.094 0.044 0.000 1.062 8 V CA -0.770 61.585 62.300 0.092 0.000 0.901 8 V CB 1.885 33.815 31.823 0.178 0.000 1.003 8 V HN 0.753 nan 8.190 nan 0.000 0.425 9 E N 4.856 125.076 120.200 0.034 0.000 2.081 9 E HA 0.574 4.924 4.350 0.001 0.000 0.281 9 E C -1.329 175.280 176.600 0.015 0.000 0.986 9 E CA -0.305 56.110 56.400 0.024 0.000 0.796 9 E CB 0.798 30.514 29.700 0.026 0.000 1.085 9 E HN 0.530 nan 8.360 nan 0.000 0.398 10 L N 3.182 124.409 121.223 0.006 0.000 2.303 10 L HA 0.592 4.933 4.340 0.001 0.000 0.266 10 L C -0.750 176.117 176.870 -0.005 0.000 1.011 10 L CA -1.335 53.501 54.840 -0.007 0.000 0.818 10 L CB 2.071 44.115 42.059 -0.025 0.000 1.326 10 L HN 0.276 nan 8.230 nan 0.000 0.435 11 V N 0.744 120.653 119.914 -0.008 0.000 2.349 11 V HA 0.454 4.574 4.120 0.001 0.000 0.284 11 V C 0.395 176.482 176.094 -0.012 0.000 1.014 11 V CA -0.577 61.721 62.300 -0.004 0.000 0.826 11 V CB 1.263 33.089 31.823 0.004 0.000 1.009 11 V HN 0.859 nan 8.190 nan 0.000 0.431 12 G N 2.910 111.698 108.800 -0.020 0.000 2.353 12 G HA2 0.577 4.538 3.960 0.001 0.000 0.284 12 G HA3 0.577 4.538 3.960 0.001 0.000 0.284 12 G C 0.082 174.981 174.900 -0.001 0.000 1.172 12 G CA -0.017 45.067 45.100 -0.026 0.000 0.854 12 G HN 0.742 nan 8.290 nan 0.000 0.485 13 T N -1.385 113.172 114.554 0.004 0.000 2.887 13 T HA 0.762 5.112 4.350 0.001 0.000 0.288 13 T C -0.388 174.333 174.700 0.036 0.000 1.021 13 T CA -0.815 61.302 62.100 0.029 0.000 1.000 13 T CB 2.125 71.004 68.868 0.020 0.000 1.034 13 T HN 0.912 nan 8.240 nan 0.000 0.467 14 S N 0.308 116.055 115.700 0.078 0.000 2.543 14 S HA 0.326 4.796 4.470 0.001 0.000 0.274 14 S C 0.076 174.768 174.600 0.153 0.000 1.149 14 S CA -0.672 57.578 58.200 0.084 0.000 0.866 14 S CB 1.760 64.995 63.200 0.058 0.000 1.111 14 S HN 0.822 nan 8.310 nan 0.000 0.457 15 E N 1.334 121.600 120.200 0.110 0.000 2.385 15 E HA 0.016 4.367 4.350 0.001 0.000 0.194 15 E C 0.862 177.575 176.600 0.189 0.000 1.013 15 E CA 0.288 56.761 56.400 0.121 0.000 0.866 15 E CB 0.235 29.967 29.700 0.052 0.000 0.832 15 E HN 0.555 nan 8.360 nan 0.000 0.500 16 E N 0.395 120.681 120.200 0.143 0.000 2.102 16 E HA 0.101 4.451 4.350 0.001 0.000 0.190 16 E C 1.135 177.761 176.600 0.044 0.000 0.971 16 E CA 0.663 57.117 56.400 0.090 0.000 0.821 16 E CB 0.540 30.257 29.700 0.028 0.000 0.777 16 E HN 0.171 nan 8.360 nan 0.000 0.460 17 G N -0.633 108.122 108.800 -0.075 0.000 2.342 17 G HA2 0.269 4.230 3.960 0.001 0.000 0.297 17 G HA3 0.269 4.230 3.960 0.001 0.000 0.297 17 G C 0.115 174.707 174.900 -0.514 0.000 1.313 17 G CA -0.666 44.134 45.100 -0.499 0.000 0.830 17 G HN 0.013 nan 8.290 nan 0.000 0.506 18 L N -0.333 120.533 121.223 -0.595 0.000 2.027 18 L HA 0.014 4.355 4.340 0.001 0.000 0.206 18 L C 2.813 179.589 176.870 -0.157 0.000 1.074 18 L CA 1.579 56.234 54.840 -0.309 0.000 0.745 18 L CB -0.301 41.618 42.059 -0.233 0.000 0.898 18 L HN 0.658 nan 8.230 nan 0.000 0.433 19 E N 0.290 120.406 120.200 -0.141 0.000 2.085 19 E HA -0.216 4.134 4.350 0.001 0.000 0.194 19 E C 2.240 178.785 176.600 -0.091 0.000 0.994 19 E CA 1.428 57.773 56.400 -0.091 0.000 0.801 19 E CB -0.260 29.399 29.700 -0.068 0.000 0.743 19 E HN 0.460 nan 8.360 nan 0.000 0.453 20 A N 0.742 123.507 122.820 -0.091 0.000 1.930 20 A HA -0.068 4.252 4.320 0.001 0.000 0.217 20 A C 2.322 179.872 177.584 -0.056 0.000 1.175 20 A CA 1.661 53.660 52.037 -0.064 0.000 0.627 20 A CB -0.681 18.292 19.000 -0.045 0.000 0.815 20 A HN 0.297 nan 8.150 nan 0.000 0.443 21 A N 0.011 122.799 122.820 -0.053 0.000 1.898 21 A HA -0.044 4.276 4.320 0.001 0.000 0.216 21 A C 2.103 179.646 177.584 -0.069 0.000 1.181 21 A CA 1.445 53.464 52.037 -0.029 0.000 0.620 21 A CB -0.564 18.444 19.000 0.013 0.000 0.819 21 A HN 0.479 nan 8.150 nan 0.000 0.442 22 I N -0.488 120.018 120.570 -0.107 0.000 2.179 22 I HA -0.277 3.894 4.170 0.001 0.000 0.242 22 I C 2.702 178.690 176.117 -0.214 0.000 1.088 22 I CA 1.234 62.418 61.300 -0.193 0.000 1.357 22 I CB -0.336 37.512 38.000 -0.254 0.000 1.051 22 I HN 0.347 nan 8.210 nan 0.000 0.409 23 Q N 0.518 120.222 119.800 -0.159 0.000 2.170 23 Q HA -0.162 4.178 4.340 0.001 0.000 0.203 23 Q C 2.448 178.386 176.000 -0.103 0.000 0.976 23 Q CA 1.675 57.399 55.803 -0.130 0.000 0.858 23 Q CB -0.330 28.355 28.738 -0.089 0.000 0.907 23 Q HN 0.587 nan 8.270 nan 0.000 0.433 24 A N 1.198 123.968 122.820 -0.083 0.000 1.877 24 A HA -0.115 4.206 4.320 0.001 0.000 0.216 24 A C 2.356 179.896 177.584 -0.073 0.000 1.186 24 A CA 1.918 53.917 52.037 -0.063 0.000 0.620 24 A CB -0.692 18.283 19.000 -0.043 0.000 0.822 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 A N -0.287 122.479 122.820 -0.089 0.000 1.877 25 A HA -0.041 4.280 4.320 0.001 0.000 0.216 25 A C 2.164 179.683 177.584 -0.109 0.000 1.186 25 A CA 1.543 53.524 52.037 -0.093 0.000 0.620 25 A CB -0.615 18.325 19.000 -0.100 0.000 0.822 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 L N -0.974 120.164 121.223 -0.142 0.000 2.156 26 L HA -0.122 4.219 4.340 0.001 0.000 0.208 26 L C 3.021 179.832 176.870 -0.098 0.000 1.095 26 L CA 0.839 55.599 54.840 -0.134 0.000 0.770 26 L CB -0.557 41.397 42.059 -0.176 0.000 0.914 26 L HN 0.441 nan 8.230 nan 0.000 0.439 27 A N 0.304 123.072 122.820 -0.087 0.000 1.930 27 A HA -0.223 4.098 4.320 0.001 0.000 0.217 27 A C 2.370 179.913 177.584 -0.068 0.000 1.175 27 A CA 1.632 53.628 52.037 -0.068 0.000 0.627 27 A CB -0.379 18.586 19.000 -0.058 0.000 0.815 27 A HN 0.272 nan 8.150 nan 0.000 0.443 28 R N 0.142 120.599 120.500 -0.071 0.000 2.073 28 R HA 0.114 4.455 4.340 0.001 0.000 0.229 28 R C 2.119 178.367 176.300 -0.087 0.000 1.120 28 R CA 1.716 57.774 56.100 -0.069 0.000 0.967 28 R CB -0.907 29.357 30.300 -0.060 0.000 0.862 28 R HN 0.344 nan 8.270 nan 0.000 0.436 29 A N 0.737 123.497 122.820 -0.100 0.000 1.902 29 A HA -0.181 4.140 4.320 0.001 0.000 0.217 29 A C 2.232 179.727 177.584 -0.148 0.000 1.181 29 A CA 1.684 53.640 52.037 -0.134 0.000 0.623 29 A CB -0.618 18.302 19.000 -0.134 0.000 0.818 29 A HN 0.419 nan 8.150 nan 0.000 0.443 30 R N -0.036 120.395 120.500 -0.115 0.000 2.152 30 R HA -0.110 4.230 4.340 0.001 0.000 0.232 30 R C 1.867 178.105 176.300 -0.103 0.000 1.117 30 R CA 1.652 57.689 56.100 -0.106 0.000 0.981 30 R CB -0.217 30.038 30.300 -0.075 0.000 0.870 30 R HN 0.506 nan 8.270 nan 0.000 0.451 31 K N -1.242 119.102 120.400 -0.092 0.000 2.211 31 K HA -0.066 4.254 4.320 0.001 0.000 0.203 31 K C 1.297 177.843 176.600 -0.091 0.000 1.050 31 K CA 1.587 57.827 56.287 -0.079 0.000 0.945 31 K CB 0.196 32.657 32.500 -0.066 0.000 0.732 31 K HN 0.139 nan 8.250 nan 0.000 0.451 32 T N -0.234 114.249 114.554 -0.118 0.000 2.989 32 T HA 0.245 4.595 4.350 0.001 0.000 0.250 32 T C 0.088 174.681 174.700 -0.179 0.000 0.981 32 T CA -0.155 61.869 62.100 -0.126 0.000 0.980 32 T CB 0.545 69.344 68.868 -0.116 0.000 1.133 32 T HN -0.092 nan 8.240 nan 0.000 0.489 33 L N 2.066 123.138 121.223 -0.251 0.000 2.331 33 L HA 0.619 4.960 4.340 0.001 0.000 0.275 33 L C -0.022 176.666 176.870 -0.303 0.000 1.022 33 L CA -0.928 53.679 54.840 -0.388 0.000 0.812 33 L CB 1.697 43.339 42.059 -0.695 0.000 1.257 33 L HN -0.077 nan 8.230 nan 0.000 0.435 34 R N 0.721 121.052 120.500 -0.281 0.000 2.787 34 R HA 0.444 4.785 4.340 0.001 0.000 0.271 34 R C -0.611 175.565 176.300 -0.207 0.000 0.993 34 R CA -0.931 54.968 56.100 -0.335 0.000 0.993 34 R CB 1.121 31.136 30.300 -0.476 0.000 1.155 34 R HN 0.656 nan 8.270 nan 0.000 0.486 35 H N -0.006 119.111 119.070 0.078 0.000 2.839 35 H HA -0.158 4.398 4.556 0.001 0.000 0.298 35 H C -0.564 174.898 175.328 0.222 0.000 1.224 35 H CA 0.278 56.416 56.048 0.150 0.000 1.144 35 H CB -1.871 27.993 29.762 0.169 0.000 1.372 35 H HN 0.424 nan 8.280 nan 0.000 0.408 36 L N 1.185 122.518 121.223 0.184 0.000 2.462 36 L HA 0.001 4.341 4.340 0.001 0.000 0.272 36 L C 1.342 178.348 176.870 0.226 0.000 1.166 36 L CA 0.562 55.512 54.840 0.184 0.000 0.880 36 L CB 0.454 42.546 42.059 0.055 0.000 1.142 36 L HN 0.157 nan 8.230 nan 0.000 0.473 37 D N 1.639 122.202 120.400 0.271 0.000 2.929 37 D HA 0.100 4.740 4.640 0.001 0.000 0.291 37 D C -0.253 176.283 176.300 0.393 0.000 1.086 37 D CA 0.534 54.749 54.000 0.359 0.000 0.971 37 D CB 0.510 41.632 40.800 0.537 0.000 1.275 37 D HN 0.535 nan 8.370 nan 0.000 0.469 38 W N 1.059 122.435 121.300 0.127 0.000 3.062 38 W HA 0.592 5.253 4.660 0.001 0.000 0.336 38 W C -1.708 174.918 176.519 0.178 0.000 1.224 38 W CA -1.354 56.034 57.345 0.072 0.000 1.159 38 W CB 0.457 29.881 29.460 -0.060 0.000 1.454 38 W HN -0.145 nan 8.180 nan 0.000 0.569 39 F N -0.098 119.892 119.950 0.066 0.000 2.629 39 F HA 0.824 5.351 4.527 0.001 0.000 0.316 39 F C -1.074 174.805 175.800 0.133 0.000 1.081 39 F CA -1.591 56.381 58.000 -0.047 0.000 0.954 39 F CB 2.104 41.088 39.000 -0.027 0.000 1.337 39 F HN 0.480 nan 8.300 nan 0.000 0.474 40 E N 1.637 121.991 120.200 0.257 0.000 2.260 40 E HA 0.428 4.779 4.350 0.001 0.000 0.266 40 E C -1.566 175.162 176.600 0.214 0.000 0.887 40 E CA -1.070 55.441 56.400 0.186 0.000 0.777 40 E CB 2.845 32.654 29.700 0.181 0.000 1.205 40 E HN 0.522 nan 8.360 nan 0.000 0.414 41 V N 4.515 124.554 119.914 0.208 0.000 2.470 41 V HA 0.021 4.142 4.120 0.001 0.000 0.276 41 V C 1.067 177.224 176.094 0.105 0.000 1.040 41 V CA 0.067 62.466 62.300 0.166 0.000 1.008 41 V CB 0.804 32.725 31.823 0.164 0.000 0.990 41 V HN 0.634 nan 8.190 nan 0.000 0.477 42 K N 3.503 123.954 120.400 0.086 0.000 2.168 42 K HA 0.170 4.491 4.320 0.001 0.000 0.201 42 K C 0.580 177.212 176.600 0.054 0.000 1.049 42 K CA 0.742 57.068 56.287 0.064 0.000 0.974 42 K CB 0.493 33.027 32.500 0.056 0.000 0.792 42 K HN 0.955 nan 8.250 nan 0.000 0.463 43 E N -0.340 119.892 120.200 0.054 0.000 2.407 43 E HA 0.402 4.752 4.350 0.001 0.000 0.279 43 E C -1.131 175.501 176.600 0.053 0.000 1.012 43 E CA -0.643 55.785 56.400 0.048 0.000 0.800 43 E CB 1.349 31.073 29.700 0.039 0.000 1.276 43 E HN -0.129 nan 8.360 nan 0.000 0.452 44 I N 1.616 122.219 120.570 0.055 0.000 2.382 44 I HA 0.489 4.659 4.170 0.001 0.000 0.286 44 I C -0.031 176.124 176.117 0.062 0.000 1.002 44 I CA -0.524 60.817 61.300 0.068 0.000 1.135 44 I CB 1.305 39.353 38.000 0.080 0.000 1.288 44 I HN 0.415 nan 8.210 nan 0.000 0.448 45 R N 3.521 124.057 120.500 0.059 0.000 3.076 45 R HA 0.948 5.289 4.340 0.001 0.000 0.239 45 R C -0.374 175.944 176.300 0.029 0.000 1.392 45 R CA -1.186 54.936 56.100 0.037 0.000 1.044 45 R CB 2.051 32.365 30.300 0.023 0.000 1.389 45 R HN 0.739 nan 8.270 nan 0.000 0.498 46 G N -0.386 108.408 108.800 -0.011 0.000 2.322 46 G HA2 0.303 4.264 3.960 0.001 0.000 0.295 46 G HA3 0.303 4.264 3.960 0.001 0.000 0.295 46 G C -1.311 173.546 174.900 -0.072 0.000 1.369 46 G CA -0.610 44.455 45.100 -0.057 0.000 0.821 46 G HN 0.603 nan 8.290 nan 0.000 0.536 47 T N -1.787 112.708 114.554 -0.099 0.000 2.952 47 T HA 0.798 5.149 4.350 0.001 0.000 0.286 47 T C -0.205 174.432 174.700 -0.106 0.000 1.024 47 T CA -0.726 61.325 62.100 -0.081 0.000 1.029 47 T CB 1.790 70.622 68.868 -0.061 0.000 1.094 47 T HN 0.600 nan 8.240 nan 0.000 0.515 48 I N 0.973 121.497 120.570 -0.076 0.000 2.433 48 I HA 0.648 4.819 4.170 0.001 0.000 0.292 48 I C 0.708 176.792 176.117 -0.055 0.000 1.001 48 I CA -0.809 60.448 61.300 -0.073 0.000 1.119 48 I CB 1.926 39.894 38.000 -0.054 0.000 1.289 48 I HN 0.977 nan 8.210 nan 0.000 0.438 49 G N 2.994 111.761 108.800 -0.055 0.000 3.209 49 G HA2 0.218 4.179 3.960 0.001 0.000 0.236 49 G HA3 0.218 4.179 3.960 0.001 0.000 0.236 49 G C 0.410 175.291 174.900 -0.031 0.000 1.329 49 G CA -0.234 44.842 45.100 -0.040 0.000 1.015 49 G HN 0.642 nan 8.290 nan 0.000 0.571 50 E N -0.740 119.445 120.200 -0.023 0.000 2.153 50 E HA -0.053 4.297 4.350 0.001 0.000 0.194 50 E C 1.768 178.359 176.600 -0.016 0.000 0.988 50 E CA 1.240 57.630 56.400 -0.017 0.000 0.811 50 E CB -0.106 29.586 29.700 -0.013 0.000 0.746 50 E HN 0.366 nan 8.360 nan 0.000 0.466 51 A N 0.323 123.131 122.820 -0.019 0.000 2.507 51 A HA 0.491 4.811 4.320 0.001 0.000 0.270 51 A C 0.877 178.449 177.584 -0.020 0.000 1.318 51 A CA 0.712 52.740 52.037 -0.014 0.000 0.924 51 A CB -0.041 18.953 19.000 -0.009 0.000 1.061 51 A HN 0.469 nan 8.150 nan 0.000 0.516 52 G N -0.991 107.791 108.800 -0.030 0.000 2.662 52 G HA2 -0.143 3.817 3.960 0.001 0.000 0.236 52 G HA3 -0.143 3.817 3.960 0.001 0.000 0.236 52 G C -0.006 174.846 174.900 -0.079 0.000 1.212 52 G CA -0.345 44.730 45.100 -0.040 0.000 0.968 52 G HN 0.823 nan 8.290 nan 0.000 0.576 53 V N 2.376 122.218 119.914 -0.120 0.000 2.599 53 V HA 0.310 4.431 4.120 0.001 0.000 0.300 53 V C 1.651 177.616 176.094 -0.215 0.000 1.034 53 V CA 1.916 64.063 62.300 -0.255 0.000 1.115 53 V CB 1.320 32.834 31.823 -0.515 0.000 0.934 53 V HN 0.909 nan 8.190 nan 0.000 0.485 54 K N 3.260 123.535 120.400 -0.210 0.000 2.225 54 K HA 0.215 4.535 4.320 0.001 0.000 0.204 54 K C 0.628 177.148 176.600 -0.132 0.000 1.047 54 K CA 0.256 56.465 56.287 -0.129 0.000 0.970 54 K CB 0.468 32.915 32.500 -0.089 0.000 0.939 54 K HN 0.774 nan 8.250 nan 0.000 0.472 55 E N -0.018 120.076 120.200 -0.177 0.000 2.260 55 E HA 0.168 4.519 4.350 0.001 0.000 0.266 55 E C -1.692 174.809 176.600 -0.165 0.000 0.887 55 E CA -0.713 55.622 56.400 -0.108 0.000 0.777 55 E CB 0.923 30.596 29.700 -0.045 0.000 1.205 55 E HN 0.055 nan 8.360 nan 0.000 0.414 56 Y N 2.274 122.570 120.300 -0.006 0.000 2.319 56 Y HA 0.212 4.763 4.550 0.001 0.000 0.328 56 Y C 0.259 176.154 175.900 -0.008 0.000 1.133 56 Y CA 0.031 58.128 58.100 -0.005 0.000 1.265 56 Y CB 1.221 39.678 38.460 -0.005 0.000 1.218 56 Y HN 0.382 nan 8.280 nan 0.000 0.508 57 Q N 2.579 122.463 119.800 0.139 0.000 2.397 57 Q HA 0.426 4.767 4.340 0.001 0.000 0.260 57 Q C -1.492 174.550 176.000 0.069 0.000 1.002 57 Q CA -0.631 55.217 55.803 0.074 0.000 0.716 57 Q CB 2.038 30.798 28.738 0.036 0.000 1.258 57 Q HN 0.421 nan 8.270 nan 0.000 0.477 58 V N 3.369 123.314 119.914 0.052 0.000 2.348 58 V HA 0.227 4.348 4.120 0.001 0.000 0.270 58 V C 0.156 176.266 176.094 0.026 0.000 1.037 58 V CA -0.652 61.673 62.300 0.040 0.000 0.872 58 V CB 1.236 33.072 31.823 0.021 0.000 1.002 58 V HN 0.491 nan 8.190 nan 0.000 0.464 59 V N 6.831 126.767 119.914 0.036 0.000 2.555 59 V HA 0.381 4.501 4.120 0.001 0.000 0.286 59 V C -0.088 176.033 176.094 0.044 0.000 1.044 59 V CA -0.159 62.160 62.300 0.032 0.000 1.026 59 V CB 1.239 33.082 31.823 0.033 0.000 0.981 59 V HN 0.600 nan 8.190 nan 0.000 0.480 60 L N 4.716 125.961 121.223 0.038 0.000 2.455 60 L HA 0.555 4.896 4.340 0.001 0.000 0.264 60 L C -0.509 176.390 176.870 0.048 0.000 0.968 60 L CA -0.169 54.704 54.840 0.055 0.000 0.827 60 L CB 2.323 44.387 42.059 0.008 0.000 1.317 60 L HN 0.689 nan 8.230 nan 0.000 0.407 61 E N 2.451 122.693 120.200 0.071 0.000 2.156 61 E HA 0.608 4.958 4.350 0.001 0.000 0.279 61 E C -1.370 175.216 176.600 -0.025 0.000 0.965 61 E CA -0.559 55.857 56.400 0.027 0.000 0.789 61 E CB 2.053 31.776 29.700 0.039 0.000 1.098 61 E HN 0.358 nan 8.360 nan 0.000 0.397 62 V N 2.955 122.823 119.914 -0.075 0.000 2.409 62 V HA 0.520 4.641 4.120 0.001 0.000 0.291 62 V C 0.274 176.201 176.094 -0.279 0.000 1.020 62 V CA -0.621 61.597 62.300 -0.137 0.000 0.848 62 V CB 1.745 33.551 31.823 -0.027 0.000 0.990 62 V HN 0.753 nan 8.190 nan 0.000 0.430 63 G N 4.721 113.048 108.800 -0.789 0.000 2.343 63 G HA2 0.736 4.697 3.960 0.001 0.000 0.319 63 G HA3 0.736 4.697 3.960 0.001 0.000 0.319 63 G C -1.049 173.615 174.900 -0.393 0.000 1.126 63 G CA -0.376 44.029 45.100 -1.159 0.000 0.889 63 G HN 0.691 nan 8.290 nan 0.000 0.457 64 F N 0.229 120.100 119.950 -0.131 0.000 2.599 64 F HA 0.709 5.237 4.527 0.001 0.000 0.311 64 F C -0.223 175.749 175.800 0.287 0.000 1.076 64 F CA -1.736 56.340 58.000 0.128 0.000 0.937 64 F CB 1.735 40.770 39.000 0.058 0.000 1.282 64 F HN 0.478 nan 8.300 nan 0.000 0.460 65 R N 3.032 123.770 120.500 0.397 0.000 2.389 65 R HA 0.460 4.800 4.340 0.001 0.000 0.295 65 R C -0.937 175.384 176.300 0.034 0.000 1.075 65 R CA -0.457 55.630 56.100 -0.023 0.000 1.005 65 R CB 0.546 30.769 30.300 -0.128 0.000 0.987 65 R HN 0.877 nan 8.270 nan 0.000 0.452 66 L N 4.126 125.265 121.223 -0.139 0.000 2.380 66 L HA 0.152 4.493 4.340 0.001 0.000 0.273 66 L C 0.635 177.482 176.870 -0.038 0.000 1.138 66 L CA 0.085 54.911 54.840 -0.023 0.000 0.832 66 L CB 1.019 43.032 42.059 -0.076 0.000 1.124 66 L HN 0.627 nan 8.230 nan 0.000 0.454 67 E N 2.210 122.438 120.200 0.047 0.000 2.371 67 E HA 0.165 4.515 4.350 0.001 0.000 0.257 67 E C -0.458 176.135 176.600 -0.011 0.000 1.134 67 E CA -0.513 55.894 56.400 0.012 0.000 0.919 67 E CB 0.600 30.353 29.700 0.089 0.000 1.025 67 E HN 0.464 nan 8.360 nan 0.000 0.438 68 E N -0.331 119.855 120.200 -0.022 0.000 6.582 68 E HA -0.194 4.156 4.350 0.001 0.000 0.193 68 E C -1.135 175.447 176.600 -0.030 0.000 1.234 68 E CA 0.598 56.987 56.400 -0.017 0.000 1.476 68 E CB -1.116 28.585 29.700 0.001 0.000 0.955 68 E HN 0.756 nan 8.360 nan 0.000 0.300 69 T N 0.000 114.532 114.554 -0.036 0.000 0.000 69 T HA 0.000 4.351 4.350 0.001 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000