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_E DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFALEE 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 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 3 K N -0.901 119.473 120.400 -0.044 0.000 2.230 3 K HA 0.599 4.921 4.320 0.003 0.000 0.253 3 K C -0.689 175.822 176.600 -0.148 0.000 1.008 3 K CA -0.399 55.806 56.287 -0.138 0.000 0.910 3 K CB 1.386 33.744 32.500 -0.238 0.000 0.994 3 K HN 0.300 nan 8.250 nan 0.000 0.495 4 V N 1.689 121.449 119.914 -0.258 0.000 2.604 4 V HA 0.343 4.465 4.120 0.003 0.000 0.305 4 V C -1.210 174.673 176.094 -0.352 0.000 1.043 4 V CA -0.854 61.346 62.300 -0.166 0.000 0.888 4 V CB 0.971 32.743 31.823 -0.084 0.000 0.995 4 V HN 0.698 nan 8.190 nan 0.000 0.429 5 Y N 2.096 122.382 120.300 -0.024 0.000 2.587 5 Y HA 0.696 5.249 4.550 0.004 0.000 0.337 5 Y C 0.119 175.898 175.900 -0.202 0.000 1.065 5 Y CA -0.851 57.207 58.100 -0.070 0.000 1.126 5 Y CB 1.915 40.460 38.460 0.141 0.000 1.279 5 Y HN 0.507 nan 8.280 nan 0.000 0.489 6 K N 1.331 121.508 120.400 -0.371 0.000 2.318 6 K HA 0.538 4.860 4.320 0.003 0.000 0.249 6 K C -1.675 174.616 176.600 -0.514 0.000 0.942 6 K CA -0.852 55.146 56.287 -0.481 0.000 0.808 6 K CB 1.287 33.393 32.500 -0.657 0.000 1.189 6 K HN 0.610 nan 8.250 nan 0.000 0.428 7 K N 2.428 122.704 120.400 -0.207 0.000 2.292 7 K HA 0.378 4.700 4.320 0.003 0.000 0.257 7 K C -0.986 175.619 176.600 0.009 0.000 0.940 7 K CA -1.002 55.216 56.287 -0.116 0.000 0.811 7 K CB 1.964 34.431 32.500 -0.053 0.000 1.120 7 K HN 0.435 nan 8.250 nan 0.000 0.428 8 V N -0.931 119.034 119.914 0.086 0.000 2.715 8 V HA 0.483 4.605 4.120 0.003 0.000 0.310 8 V C -0.574 175.546 176.094 0.044 0.000 1.054 8 V CA -0.893 61.465 62.300 0.096 0.000 0.928 8 V CB 1.789 33.707 31.823 0.159 0.000 1.007 8 V HN 0.831 nan 8.190 nan 0.000 0.437 9 E N 2.967 123.187 120.200 0.034 0.000 2.134 9 E HA 0.658 5.010 4.350 0.003 0.000 0.278 9 E C -1.373 175.236 176.600 0.013 0.000 0.959 9 E CA -0.576 55.837 56.400 0.023 0.000 0.783 9 E CB 1.381 31.096 29.700 0.025 0.000 1.095 9 E HN 0.779 nan 8.360 nan 0.000 0.399 10 L N 3.203 124.428 121.223 0.004 0.000 2.323 10 L HA 0.596 4.938 4.340 0.003 0.000 0.265 10 L C -0.874 175.992 176.870 -0.007 0.000 1.012 10 L CA -1.327 53.508 54.840 -0.008 0.000 0.820 10 L CB 2.180 44.223 42.059 -0.026 0.000 1.334 10 L HN 0.302 nan 8.230 nan 0.000 0.427 11 V N 0.731 120.640 119.914 -0.010 0.000 2.376 11 V HA 0.506 4.628 4.120 0.003 0.000 0.287 11 V C 0.425 176.510 176.094 -0.015 0.000 1.015 11 V CA -0.581 61.715 62.300 -0.006 0.000 0.834 11 V CB 1.269 33.093 31.823 0.002 0.000 1.001 11 V HN 0.859 nan 8.190 nan 0.000 0.428 12 G N 2.874 111.660 108.800 -0.024 0.000 2.395 12 G HA2 0.618 4.580 3.960 0.003 0.000 0.283 12 G HA3 0.618 4.580 3.960 0.003 0.000 0.283 12 G C 0.004 174.902 174.900 -0.004 0.000 1.178 12 G CA -0.022 45.061 45.100 -0.029 0.000 0.837 12 G HN 0.784 nan 8.290 nan 0.000 0.518 13 T N -1.916 112.639 114.554 0.002 0.000 2.907 13 T HA 0.759 5.111 4.350 0.003 0.000 0.292 13 T C -0.480 174.241 174.700 0.035 0.000 1.043 13 T CA -0.804 61.313 62.100 0.028 0.000 1.003 13 T CB 2.128 71.008 68.868 0.021 0.000 1.084 13 T HN 1.004 nan 8.240 nan 0.000 0.483 14 S N 0.020 115.767 115.700 0.079 0.000 2.542 14 S HA 0.302 4.774 4.470 0.003 0.000 0.276 14 S C 0.177 174.873 174.600 0.160 0.000 1.148 14 S CA -0.652 57.599 58.200 0.084 0.000 0.886 14 S CB 1.712 64.945 63.200 0.055 0.000 1.109 14 S HN 0.813 nan 8.310 nan 0.000 0.458 15 E N 1.696 121.963 120.200 0.113 0.000 2.358 15 E HA -0.044 4.308 4.350 0.003 0.000 0.195 15 E C 0.937 177.664 176.600 0.211 0.000 1.010 15 E CA 0.614 57.093 56.400 0.130 0.000 0.856 15 E CB 0.205 29.938 29.700 0.056 0.000 0.795 15 E HN 0.680 nan 8.360 nan 0.000 0.504 16 E N 0.370 120.659 120.200 0.149 0.000 2.086 16 E HA 0.080 4.432 4.350 0.003 0.000 0.190 16 E C 0.986 177.599 176.600 0.021 0.000 0.975 16 E CA 0.593 57.043 56.400 0.084 0.000 0.813 16 E CB 0.405 30.118 29.700 0.022 0.000 0.768 16 E HN 0.158 nan 8.360 nan 0.000 0.457 17 G N -0.904 107.827 108.800 -0.114 0.000 2.315 17 G HA2 0.096 4.058 3.960 0.003 0.000 0.294 17 G HA3 0.096 4.058 3.960 0.003 0.000 0.294 17 G C -0.131 174.461 174.900 -0.514 0.000 1.300 17 G CA -0.829 43.921 45.100 -0.583 0.000 0.843 17 G HN 0.001 nan 8.290 nan 0.000 0.527 18 L N -0.243 120.666 121.223 -0.524 0.000 2.044 18 L HA 0.054 4.396 4.340 0.003 0.000 0.205 18 L C 2.819 179.599 176.870 -0.151 0.000 1.075 18 L CA 1.619 56.293 54.840 -0.276 0.000 0.747 18 L CB -0.389 41.545 42.059 -0.208 0.000 0.903 18 L HN 0.647 nan 8.230 nan 0.000 0.435 19 E N 0.579 120.698 120.200 -0.135 0.000 2.085 19 E HA -0.218 4.134 4.350 0.003 0.000 0.194 19 E C 2.265 178.808 176.600 -0.096 0.000 0.994 19 E CA 1.497 57.841 56.400 -0.093 0.000 0.801 19 E CB -0.353 29.306 29.700 -0.067 0.000 0.743 19 E HN 0.448 nan 8.360 nan 0.000 0.453 20 A N 0.869 123.633 122.820 -0.092 0.000 1.933 20 A HA -0.116 4.206 4.320 0.003 0.000 0.218 20 A C 2.350 179.897 177.584 -0.062 0.000 1.175 20 A CA 1.864 53.861 52.037 -0.067 0.000 0.628 20 A CB -0.812 18.159 19.000 -0.047 0.000 0.814 20 A HN 0.295 nan 8.150 nan 0.000 0.444 21 A N -0.062 122.722 122.820 -0.059 0.000 1.898 21 A HA -0.054 4.268 4.320 0.003 0.000 0.216 21 A C 2.115 179.651 177.584 -0.082 0.000 1.181 21 A CA 1.453 53.467 52.037 -0.038 0.000 0.620 21 A CB -0.581 18.421 19.000 0.004 0.000 0.819 21 A HN 0.489 nan 8.150 nan 0.000 0.442 22 I N -0.413 120.083 120.570 -0.123 0.000 2.179 22 I HA -0.296 3.876 4.170 0.003 0.000 0.242 22 I C 2.729 178.708 176.117 -0.230 0.000 1.088 22 I CA 1.337 62.505 61.300 -0.220 0.000 1.357 22 I CB -0.367 37.454 38.000 -0.298 0.000 1.051 22 I HN 0.364 nan 8.210 nan 0.000 0.409 23 Q N 0.517 120.215 119.800 -0.170 0.000 2.124 23 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 23 Q C 2.457 178.393 176.000 -0.106 0.000 0.977 23 Q CA 1.732 57.453 55.803 -0.136 0.000 0.850 23 Q CB -0.378 28.305 28.738 -0.091 0.000 0.901 23 Q HN 0.592 nan 8.270 nan 0.000 0.429 24 A N 1.226 123.994 122.820 -0.086 0.000 1.902 24 A HA -0.105 4.217 4.320 0.003 0.000 0.217 24 A C 2.361 179.900 177.584 -0.074 0.000 1.181 24 A CA 1.852 53.850 52.037 -0.065 0.000 0.623 24 A CB -0.640 18.333 19.000 -0.045 0.000 0.818 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 A N -0.256 122.509 122.820 -0.092 0.000 1.902 25 A HA -0.034 4.288 4.320 0.003 0.000 0.217 25 A C 2.161 179.682 177.584 -0.104 0.000 1.181 25 A CA 1.498 53.479 52.037 -0.092 0.000 0.623 25 A CB -0.582 18.356 19.000 -0.102 0.000 0.818 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 L N -0.964 120.178 121.223 -0.134 0.000 2.093 26 L HA -0.151 4.191 4.340 0.003 0.000 0.208 26 L C 3.074 179.890 176.870 -0.090 0.000 1.085 26 L CA 0.932 55.699 54.840 -0.121 0.000 0.755 26 L CB -0.606 41.364 42.059 -0.150 0.000 0.904 26 L HN 0.449 nan 8.230 nan 0.000 0.435 27 A N 0.235 123.006 122.820 -0.081 0.000 1.902 27 A HA -0.240 4.082 4.320 0.003 0.000 0.217 27 A C 2.360 179.905 177.584 -0.065 0.000 1.181 27 A CA 1.690 53.688 52.037 -0.064 0.000 0.623 27 A CB -0.434 18.533 19.000 -0.055 0.000 0.818 27 A HN 0.248 nan 8.150 nan 0.000 0.443 28 R N 0.107 120.567 120.500 -0.066 0.000 2.081 28 R HA -0.026 4.316 4.340 0.003 0.000 0.235 28 R C 2.207 178.459 176.300 -0.081 0.000 1.131 28 R CA 1.844 57.905 56.100 -0.065 0.000 0.960 28 R CB -0.850 29.416 30.300 -0.057 0.000 0.856 28 R HN 0.407 nan 8.270 nan 0.000 0.436 29 A N 1.279 124.043 122.820 -0.094 0.000 1.908 29 A HA -0.226 4.096 4.320 0.003 0.000 0.218 29 A C 2.042 179.542 177.584 -0.140 0.000 1.181 29 A CA 1.922 53.884 52.037 -0.126 0.000 0.627 29 A CB -0.633 18.291 19.000 -0.128 0.000 0.818 29 A HN 0.561 nan 8.150 nan 0.000 0.445 30 R N -0.326 120.109 120.500 -0.110 0.000 2.280 30 R HA 0.055 4.397 4.340 0.003 0.000 0.207 30 R C 1.566 177.807 176.300 -0.097 0.000 1.043 30 R CA 1.202 57.239 56.100 -0.105 0.000 1.006 30 R CB -0.293 29.962 30.300 -0.076 0.000 0.885 30 R HN 0.404 nan 8.270 nan 0.000 0.467 31 K N 0.699 121.046 120.400 -0.087 0.000 2.147 31 K HA -0.082 4.240 4.320 0.003 0.000 0.205 31 K C 1.263 177.813 176.600 -0.084 0.000 1.049 31 K CA 1.982 58.225 56.287 -0.074 0.000 0.936 31 K CB 0.148 32.611 32.500 -0.062 0.000 0.722 31 K HN 0.513 nan 8.250 nan 0.000 0.446 32 T N -3.100 111.389 114.554 -0.109 0.000 2.969 32 T HA 0.258 4.610 4.350 0.003 0.000 0.258 32 T C 0.473 175.076 174.700 -0.162 0.000 0.962 32 T CA -0.425 61.606 62.100 -0.114 0.000 0.903 32 T CB 0.230 69.038 68.868 -0.099 0.000 1.177 32 T HN -0.125 nan 8.240 nan 0.000 0.511 33 L N 1.996 123.083 121.223 -0.227 0.000 2.317 33 L HA 0.641 4.983 4.340 0.003 0.000 0.281 33 L C 0.058 176.764 176.870 -0.273 0.000 1.024 33 L CA -1.122 53.510 54.840 -0.347 0.000 0.810 33 L CB 1.856 43.545 42.059 -0.617 0.000 1.240 33 L HN -0.001 nan 8.230 nan 0.000 0.427 34 R N 1.434 121.787 120.500 -0.245 0.000 2.643 34 R HA 0.443 4.785 4.340 0.003 0.000 0.272 34 R C -0.410 175.795 176.300 -0.158 0.000 0.995 34 R CA -0.923 54.996 56.100 -0.302 0.000 1.032 34 R CB 0.851 30.871 30.300 -0.467 0.000 1.126 34 R HN 0.629 nan 8.270 nan 0.000 0.505 35 H N -0.363 118.753 119.070 0.077 0.000 2.839 35 H HA -0.155 4.402 4.556 0.003 0.000 0.298 35 H C -0.571 174.890 175.328 0.221 0.000 1.224 35 H CA 0.269 56.408 56.048 0.152 0.000 1.144 35 H CB -1.860 28.007 29.762 0.175 0.000 1.372 35 H HN 0.431 nan 8.280 nan 0.000 0.408 36 L N 1.180 122.516 121.223 0.188 0.000 2.462 36 L HA 0.005 4.347 4.340 0.003 0.000 0.272 36 L C 1.260 178.266 176.870 0.228 0.000 1.166 36 L CA 0.534 55.483 54.840 0.181 0.000 0.880 36 L CB 0.473 42.565 42.059 0.054 0.000 1.142 36 L HN 0.131 nan 8.230 nan 0.000 0.473 37 D N 1.624 122.190 120.400 0.277 0.000 2.929 37 D HA 0.106 4.748 4.640 0.003 0.000 0.291 37 D C -0.315 176.230 176.300 0.407 0.000 1.086 37 D CA 0.516 54.739 54.000 0.371 0.000 0.971 37 D CB 0.522 41.656 40.800 0.556 0.000 1.275 37 D HN 0.532 nan 8.370 nan 0.000 0.469 38 W N 0.952 122.324 121.300 0.119 0.000 3.075 38 W HA 0.594 5.255 4.660 0.002 0.000 0.334 38 W C -1.751 174.859 176.519 0.151 0.000 1.243 38 W CA -1.390 55.985 57.345 0.050 0.000 1.170 38 W CB 0.424 29.840 29.460 -0.074 0.000 1.452 38 W HN -0.159 nan 8.180 nan 0.000 0.572 39 F N -0.015 119.958 119.950 0.038 0.000 2.603 39 F HA 0.839 5.367 4.527 0.002 0.000 0.317 39 F C -1.056 174.810 175.800 0.111 0.000 1.066 39 F CA -1.633 56.325 58.000 -0.068 0.000 0.941 39 F CB 2.107 41.084 39.000 -0.037 0.000 1.291 39 F HN 0.472 nan 8.300 nan 0.000 0.472 40 E N 1.555 121.893 120.200 0.230 0.000 2.241 40 E HA 0.462 4.814 4.350 0.003 0.000 0.263 40 E C -1.517 175.215 176.600 0.219 0.000 0.882 40 E CA -1.106 55.401 56.400 0.179 0.000 0.769 40 E CB 2.798 32.601 29.700 0.172 0.000 1.185 40 E HN 0.533 nan 8.360 nan 0.000 0.415 41 V N 4.585 124.629 119.914 0.216 0.000 2.470 41 V HA 0.019 4.141 4.120 0.003 0.000 0.276 41 V C 0.993 177.150 176.094 0.105 0.000 1.040 41 V CA 0.042 62.442 62.300 0.167 0.000 1.008 41 V CB 0.819 32.739 31.823 0.161 0.000 0.990 41 V HN 0.650 nan 8.190 nan 0.000 0.477 42 K N 3.044 123.495 120.400 0.084 0.000 2.202 42 K HA 0.297 4.619 4.320 0.003 0.000 0.201 42 K C 0.384 177.015 176.600 0.053 0.000 1.051 42 K CA 0.663 56.988 56.287 0.063 0.000 0.977 42 K CB 0.582 33.114 32.500 0.055 0.000 0.792 42 K HN 0.717 nan 8.250 nan 0.000 0.469 43 E N 0.028 120.260 120.200 0.052 0.000 2.392 43 E HA 0.413 4.765 4.350 0.003 0.000 0.279 43 E C -1.055 175.576 176.600 0.051 0.000 0.964 43 E CA -0.452 55.976 56.400 0.046 0.000 0.777 43 E CB 2.577 32.299 29.700 0.038 0.000 1.249 43 E HN -0.083 nan 8.360 nan 0.000 0.449 44 I N 2.263 122.865 120.570 0.053 0.000 2.389 44 I HA 0.480 4.652 4.170 0.003 0.000 0.288 44 I C -0.123 176.031 176.117 0.061 0.000 0.999 44 I CA -0.434 60.906 61.300 0.066 0.000 1.129 44 I CB 1.307 39.352 38.000 0.075 0.000 1.288 44 I HN 0.283 nan 8.210 nan 0.000 0.444 45 R N 3.438 123.975 120.500 0.062 0.000 2.885 45 R HA 0.932 5.274 4.340 0.003 0.000 0.260 45 R C -0.538 175.782 176.300 0.034 0.000 1.107 45 R CA -1.196 54.928 56.100 0.039 0.000 0.978 45 R CB 2.274 32.589 30.300 0.025 0.000 1.227 45 R HN 0.760 nan 8.270 nan 0.000 0.473 46 G N -0.313 108.483 108.800 -0.007 0.000 2.349 46 G HA2 0.351 4.313 3.960 0.003 0.000 0.294 46 G HA3 0.351 4.313 3.960 0.003 0.000 0.294 46 G C -1.284 173.574 174.900 -0.070 0.000 1.380 46 G CA -0.591 44.477 45.100 -0.054 0.000 0.811 46 G HN 0.590 nan 8.290 nan 0.000 0.519 47 T N -1.785 112.712 114.554 -0.096 0.000 2.952 47 T HA 0.804 5.156 4.350 0.003 0.000 0.286 47 T C -0.185 174.452 174.700 -0.104 0.000 1.024 47 T CA -0.709 61.344 62.100 -0.080 0.000 1.029 47 T CB 1.744 70.576 68.868 -0.060 0.000 1.094 47 T HN 0.568 nan 8.240 nan 0.000 0.515 48 I N 0.595 121.121 120.570 -0.075 0.000 2.509 48 I HA 0.703 4.875 4.170 0.003 0.000 0.293 48 I C 0.617 176.702 176.117 -0.054 0.000 1.020 48 I CA -0.815 60.442 61.300 -0.072 0.000 1.088 48 I CB 2.101 40.069 38.000 -0.054 0.000 1.267 48 I HN 1.008 nan 8.210 nan 0.000 0.430 49 G N 2.693 111.461 108.800 -0.053 0.000 3.021 49 G HA2 0.273 4.235 3.960 0.003 0.000 0.290 49 G HA3 0.273 4.235 3.960 0.003 0.000 0.290 49 G C 0.049 174.930 174.900 -0.031 0.000 1.291 49 G CA -0.150 44.927 45.100 -0.038 0.000 0.834 49 G HN 0.507 nan 8.290 nan 0.000 0.564 50 E N -0.446 119.740 120.200 -0.024 0.000 2.204 50 E HA 0.006 4.358 4.350 0.003 0.000 0.195 50 E C 2.236 178.825 176.600 -0.017 0.000 0.990 50 E CA 1.828 58.218 56.400 -0.018 0.000 0.821 50 E CB -0.171 29.521 29.700 -0.013 0.000 0.750 50 E HN 0.497 nan 8.360 nan 0.000 0.477 51 A N -1.056 121.752 122.820 -0.020 0.000 2.307 51 A HA 0.553 4.875 4.320 0.003 0.000 0.218 51 A C 1.249 178.819 177.584 -0.023 0.000 1.228 51 A CA 0.831 52.858 52.037 -0.016 0.000 0.857 51 A CB -0.379 18.614 19.000 -0.012 0.000 0.897 51 A HN 0.391 nan 8.150 nan 0.000 0.495 52 G N -1.078 107.702 108.800 -0.034 0.000 2.826 52 G HA2 -0.165 3.797 3.960 0.003 0.000 0.233 52 G HA3 -0.165 3.797 3.960 0.003 0.000 0.233 52 G C -0.009 174.839 174.900 -0.087 0.000 1.296 52 G CA -0.315 44.757 45.100 -0.046 0.000 1.001 52 G HN 0.781 nan 8.290 nan 0.000 0.576 53 V N 2.814 122.648 119.914 -0.134 0.000 2.540 53 V HA 0.279 4.401 4.120 0.003 0.000 0.297 53 V C 1.679 177.648 176.094 -0.209 0.000 1.024 53 V CA 1.775 63.914 62.300 -0.269 0.000 1.105 53 V CB 1.236 32.711 31.823 -0.581 0.000 0.938 53 V HN 0.873 nan 8.190 nan 0.000 0.482 54 K N 3.445 123.734 120.400 -0.186 0.000 2.102 54 K HA 0.147 4.469 4.320 0.003 0.000 0.208 54 K C 0.369 176.892 176.600 -0.129 0.000 1.027 54 K CA 0.426 56.642 56.287 -0.119 0.000 0.958 54 K CB 0.396 32.847 32.500 -0.081 0.000 0.819 54 K HN 0.690 nan 8.250 nan 0.000 0.453 55 E N 0.503 120.615 120.200 -0.146 0.000 2.210 55 E HA 0.165 4.517 4.350 0.003 0.000 0.266 55 E C -1.386 175.113 176.600 -0.168 0.000 0.883 55 E CA -0.635 55.706 56.400 -0.099 0.000 0.761 55 E CB 1.451 31.131 29.700 -0.034 0.000 1.156 55 E HN 0.152 nan 8.360 nan 0.000 0.412 56 Y N 1.159 121.454 120.300 -0.008 0.000 2.319 56 Y HA 0.158 4.709 4.550 0.002 0.000 0.328 56 Y C 0.676 176.570 175.900 -0.010 0.000 1.133 56 Y CA 0.071 58.166 58.100 -0.007 0.000 1.265 56 Y CB 0.929 39.385 38.460 -0.007 0.000 1.218 56 Y HN 0.178 nan 8.280 nan 0.000 0.508 57 Q N 2.409 122.291 119.800 0.137 0.000 2.303 57 Q HA 0.526 4.868 4.340 0.003 0.000 0.267 57 Q C -1.548 174.493 176.000 0.067 0.000 1.011 57 Q CA -0.727 55.119 55.803 0.072 0.000 0.740 57 Q CB 2.372 31.131 28.738 0.036 0.000 1.250 57 Q HN 0.408 nan 8.270 nan 0.000 0.458 58 V N 3.179 123.120 119.914 0.045 0.000 2.357 58 V HA 0.309 4.431 4.120 0.003 0.000 0.284 58 V C -0.111 175.995 176.094 0.020 0.000 1.018 58 V CA -0.772 61.548 62.300 0.033 0.000 0.841 58 V CB 1.618 33.449 31.823 0.013 0.000 0.991 58 V HN 0.519 nan 8.190 nan 0.000 0.437 59 V N 7.202 127.134 119.914 0.031 0.000 2.432 59 V HA 0.497 4.620 4.120 0.003 0.000 0.271 59 V C -0.163 175.956 176.094 0.040 0.000 1.046 59 V CA -0.297 62.020 62.300 0.028 0.000 0.945 59 V CB 0.918 32.760 31.823 0.031 0.000 0.992 59 V HN 0.750 nan 8.190 nan 0.000 0.471 60 L N 2.665 123.908 121.223 0.033 0.000 2.393 60 L HA 0.798 5.140 4.340 0.003 0.000 0.260 60 L C -0.564 176.335 176.870 0.047 0.000 1.002 60 L CA -0.813 54.064 54.840 0.062 0.000 0.818 60 L CB 1.808 43.910 42.059 0.073 0.000 1.369 60 L HN 0.324 nan 8.230 nan 0.000 0.412 61 E N 1.370 121.607 120.200 0.062 0.000 2.216 61 E HA 0.573 4.925 4.350 0.003 0.000 0.279 61 E C -1.070 175.507 176.600 -0.037 0.000 0.997 61 E CA -0.540 55.869 56.400 0.015 0.000 0.817 61 E CB 2.512 32.225 29.700 0.023 0.000 1.096 61 E HN 0.531 nan 8.360 nan 0.000 0.393 62 V N 1.814 121.677 119.914 -0.085 0.000 2.409 62 V HA 0.485 4.607 4.120 0.003 0.000 0.291 62 V C 0.417 176.336 176.094 -0.291 0.000 1.020 62 V CA -0.837 61.373 62.300 -0.149 0.000 0.848 62 V CB 1.819 33.624 31.823 -0.030 0.000 0.990 62 V HN 0.709 nan 8.190 nan 0.000 0.430 63 G N 4.366 112.662 108.800 -0.841 0.000 2.343 63 G HA2 0.749 4.711 3.960 0.003 0.000 0.319 63 G HA3 0.749 4.711 3.960 0.003 0.000 0.319 63 G C -1.043 173.623 174.900 -0.389 0.000 1.126 63 G CA -0.377 43.991 45.100 -1.219 0.000 0.889 63 G HN 0.716 nan 8.290 nan 0.000 0.457 64 F N 0.664 120.545 119.950 -0.114 0.000 2.601 64 F HA 0.815 5.344 4.527 0.003 0.000 0.309 64 F C 0.048 176.038 175.800 0.316 0.000 1.089 64 F CA -1.868 56.224 58.000 0.153 0.000 0.940 64 F CB 1.438 40.482 39.000 0.074 0.000 1.273 64 F HN 0.671 nan 8.300 nan 0.000 0.450 65 A N 3.523 126.596 122.820 0.421 0.000 2.401 65 A HA 0.566 4.888 4.320 0.003 0.000 0.259 65 A C -0.500 177.098 177.584 0.022 0.000 1.103 65 A CA -0.557 51.472 52.037 -0.013 0.000 0.789 65 A CB 0.154 19.093 19.000 -0.102 0.000 1.035 65 A HN 0.836 nan 8.150 nan 0.000 0.491 66 L N 2.867 123.996 121.223 -0.156 0.000 2.319 66 L HA 0.199 4.541 4.340 0.003 0.000 0.280 66 L C 0.672 177.501 176.870 -0.067 0.000 1.099 66 L CA -0.197 54.621 54.840 -0.037 0.000 0.828 66 L CB 0.685 42.694 42.059 -0.082 0.000 1.150 66 L HN 0.789 nan 8.230 nan 0.000 0.442 67 E N 3.299 123.513 120.200 0.023 0.000 2.409 67 E HA 0.191 4.543 4.350 0.003 0.000 0.257 67 E C -0.384 176.202 176.600 -0.022 0.000 1.150 67 E CA -0.259 56.134 56.400 -0.012 0.000 0.942 67 E CB 0.486 30.238 29.700 0.087 0.000 0.979 67 E HN 0.511 nan 8.360 nan 0.000 0.447 68 E N 0.000 120.182 120.200 -0.030 0.000 2.725 68 E HA 0.000 4.352 4.350 0.003 0.000 0.291 68 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 68 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440