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 1utd_1_K DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.730 174.700 0.050 0.000 0.000 5 T CA 0.000 62.124 62.100 0.041 0.000 0.000 5 T CB 0.000 68.883 68.868 0.026 0.000 0.000 6 N N 2.013 120.745 118.700 0.054 0.000 2.414 6 N HA 0.696 5.436 4.740 0.001 0.000 0.256 6 N C -1.287 174.276 175.510 0.088 0.000 1.029 6 N CA 0.337 53.429 53.050 0.071 0.000 0.948 6 N CB 1.297 39.819 38.487 0.058 0.000 1.102 6 N HN 0.475 nan 8.380 nan 0.000 0.496 7 S N 1.171 116.946 115.700 0.126 0.000 2.588 7 S HA 0.233 4.704 4.470 0.001 0.000 0.269 7 S C -1.252 173.468 174.600 0.200 0.000 1.157 7 S CA -0.854 57.437 58.200 0.152 0.000 0.824 7 S CB 1.651 64.958 63.200 0.178 0.000 1.126 7 S HN 0.426 nan 8.310 nan 0.000 0.464 8 D N 1.166 121.686 120.400 0.201 0.000 2.378 8 D HA 0.404 5.044 4.640 0.001 0.000 0.238 8 D C -0.482 175.936 176.300 0.197 0.000 1.180 8 D CA 0.790 54.881 54.000 0.153 0.000 0.895 8 D CB 0.361 41.248 40.800 0.145 0.000 1.192 8 D HN 0.374 nan 8.370 nan 0.000 0.438 9 F N -1.523 118.425 119.950 -0.004 0.000 2.629 9 F HA 0.643 5.171 4.527 0.001 0.000 0.316 9 F C -1.225 174.506 175.800 -0.114 0.000 1.081 9 F CA -1.089 56.851 58.000 -0.100 0.000 0.954 9 F CB 0.844 39.805 39.000 -0.064 0.000 1.337 9 F HN 0.005 nan 8.300 nan 0.000 0.474 10 V N 2.144 122.058 119.914 -0.000 0.000 2.628 10 V HA 0.628 4.749 4.120 0.001 0.000 0.306 10 V C -0.690 175.474 176.094 0.118 0.000 1.045 10 V CA -0.944 61.325 62.300 -0.052 0.000 0.905 10 V CB 1.766 33.514 31.823 -0.126 0.000 0.997 10 V HN 0.773 nan 8.190 nan 0.000 0.436 11 V N 5.468 125.438 119.914 0.093 0.000 2.398 11 V HA 0.548 4.669 4.120 0.001 0.000 0.286 11 V C -0.501 175.633 176.094 0.066 0.000 1.026 11 V CA -0.333 62.039 62.300 0.120 0.000 0.868 11 V CB 1.485 33.401 31.823 0.155 0.000 0.982 11 V HN 0.688 nan 8.190 nan 0.000 0.443 12 I N 4.876 125.483 120.570 0.062 0.000 2.439 12 I HA 0.447 4.617 4.170 0.001 0.000 0.285 12 I C -0.174 175.986 176.117 0.071 0.000 1.021 12 I CA -0.274 61.058 61.300 0.054 0.000 1.091 12 I CB 1.681 39.697 38.000 0.027 0.000 1.242 12 I HN 0.468 nan 8.210 nan 0.000 0.439 13 K N 5.609 126.073 120.400 0.106 0.000 2.293 13 K HA 0.749 5.070 4.320 0.001 0.000 0.267 13 K C -0.334 176.312 176.600 0.076 0.000 1.010 13 K CA -0.594 55.747 56.287 0.090 0.000 0.875 13 K CB 1.274 33.838 32.500 0.107 0.000 1.106 13 K HN 0.736 nan 8.250 nan 0.000 0.450 14 A N 5.274 128.121 122.820 0.044 0.000 2.492 14 A HA 0.146 4.466 4.320 0.001 0.000 0.254 14 A C 0.613 178.214 177.584 0.028 0.000 1.091 14 A CA -0.082 51.973 52.037 0.031 0.000 0.768 14 A CB -0.082 18.928 19.000 0.016 0.000 1.028 14 A HN 0.937 nan 8.150 nan 0.000 0.498 15 L N 1.601 122.843 121.223 0.032 0.000 2.607 15 L HA 0.209 4.550 4.340 0.001 0.000 0.228 15 L C 0.748 177.625 176.870 0.011 0.000 1.123 15 L CA 0.270 55.124 54.840 0.022 0.000 0.890 15 L CB -0.451 41.630 42.059 0.036 0.000 1.103 15 L HN 0.950 nan 8.230 nan 0.000 0.468 16 E N -2.267 117.938 120.200 0.008 0.000 2.430 16 E HA 0.285 4.635 4.350 0.001 0.000 0.279 16 E C -1.542 175.057 176.600 -0.001 0.000 1.003 16 E CA -1.007 55.395 56.400 0.002 0.000 0.801 16 E CB 1.068 30.769 29.700 0.001 0.000 1.313 16 E HN -0.209 nan 8.360 nan 0.000 0.459 17 D N 0.084 120.481 120.400 -0.004 0.000 2.382 17 D HA 0.315 4.955 4.640 0.001 0.000 0.240 17 D C 1.035 177.329 176.300 -0.010 0.000 1.146 17 D CA 1.590 55.587 54.000 -0.006 0.000 0.897 17 D CB 1.039 41.835 40.800 -0.007 0.000 1.197 17 D HN 0.873 nan 8.370 nan 0.000 0.432 18 G N 0.244 109.036 108.800 -0.014 0.000 2.148 18 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 18 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 18 G C 0.381 175.264 174.900 -0.028 0.000 0.981 18 G CA 0.128 45.215 45.100 -0.023 0.000 0.670 18 G HN 0.484 nan 8.290 nan 0.000 0.528 19 V N 0.787 120.689 119.914 -0.020 0.000 2.694 19 V HA 0.251 4.372 4.120 0.001 0.000 0.306 19 V C 0.660 176.732 176.094 -0.037 0.000 1.054 19 V CA 0.339 62.626 62.300 -0.023 0.000 1.161 19 V CB 1.398 33.217 31.823 -0.007 0.000 0.916 19 V HN 0.461 nan 8.190 nan 0.000 0.490 20 N N 3.994 122.663 118.700 -0.053 0.000 2.479 20 N HA 0.357 5.097 4.740 0.001 0.000 0.261 20 N C -1.017 174.448 175.510 -0.074 0.000 0.979 20 N CA -0.325 52.676 53.050 -0.082 0.000 0.930 20 N CB 1.758 40.174 38.487 -0.118 0.000 1.172 20 N HN 0.345 nan 8.380 nan 0.000 0.499 21 V N 5.188 125.067 119.914 -0.059 0.000 2.364 21 V HA 0.461 4.582 4.120 0.001 0.000 0.272 21 V C 0.427 176.491 176.094 -0.051 0.000 1.036 21 V CA -0.513 61.765 62.300 -0.038 0.000 0.880 21 V CB 0.650 32.470 31.823 -0.006 0.000 0.991 21 V HN 0.496 nan 8.190 nan 0.000 0.460 22 I N 4.148 124.685 120.570 -0.054 0.000 2.389 22 I HA 0.537 4.708 4.170 0.001 0.000 0.288 22 I C 0.794 176.909 176.117 -0.004 0.000 0.999 22 I CA -0.257 61.001 61.300 -0.070 0.000 1.129 22 I CB 1.795 39.714 38.000 -0.135 0.000 1.288 22 I HN 0.694 nan 8.210 nan 0.000 0.444 23 G N 6.987 115.772 108.800 -0.025 0.000 2.319 23 G HA2 0.557 4.518 3.960 0.001 0.000 0.308 23 G HA3 0.557 4.518 3.960 0.001 0.000 0.308 23 G C -0.776 174.098 174.900 -0.044 0.000 1.117 23 G CA -0.345 44.721 45.100 -0.057 0.000 0.903 23 G HN 0.231 nan 8.290 nan 0.000 0.436 24 L N 2.204 123.516 121.223 0.149 0.000 2.325 24 L HA 0.407 4.747 4.340 0.001 0.000 0.279 24 L C 1.299 178.355 176.870 0.311 0.000 1.054 24 L CA -0.688 54.281 54.840 0.215 0.000 0.804 24 L CB 1.421 43.584 42.059 0.173 0.000 1.200 24 L HN 0.658 nan 8.230 nan 0.000 0.436 25 T N 0.846 115.582 114.554 0.303 0.000 2.888 25 T HA 0.215 4.566 4.350 0.001 0.000 0.301 25 T C 0.440 175.224 174.700 0.140 0.000 1.001 25 T CA -0.616 61.632 62.100 0.247 0.000 1.147 25 T CB 0.246 69.208 68.868 0.156 0.000 0.931 25 T HN 0.531 nan 8.240 nan 0.000 0.541 26 R N 1.805 122.363 120.500 0.097 0.000 2.590 26 R HA 0.497 4.837 4.340 0.001 0.000 0.274 26 R C 0.778 177.082 176.300 0.007 0.000 1.061 26 R CA 1.045 57.165 56.100 0.034 0.000 1.081 26 R CB -0.368 29.924 30.300 -0.014 0.000 0.984 26 R HN 1.167 nan 8.270 nan 0.000 0.448 27 G N 1.167 109.968 108.800 0.002 0.000 2.315 27 G HA2 0.052 4.013 3.960 0.001 0.000 0.296 27 G HA3 0.052 4.013 3.960 0.001 0.000 0.296 27 G C 0.045 174.947 174.900 0.003 0.000 1.289 27 G CA -0.201 44.895 45.100 -0.006 0.000 0.996 27 G HN 0.683 nan 8.290 nan 0.000 0.487 28 A N -0.662 122.159 122.820 0.001 0.000 1.933 28 A HA 0.263 4.584 4.320 0.001 0.000 0.218 28 A C 1.044 178.635 177.584 0.012 0.000 1.175 28 A CA 2.599 54.639 52.037 0.004 0.000 0.628 28 A CB -0.513 18.488 19.000 0.001 0.000 0.814 28 A HN 0.758 nan 8.150 nan 0.000 0.444 29 D N -1.521 118.889 120.400 0.017 0.000 2.229 29 D HA 0.531 5.171 4.640 0.001 0.000 0.249 29 D C -0.839 175.485 176.300 0.040 0.000 1.027 29 D CA 0.202 54.217 54.000 0.025 0.000 0.923 29 D CB 1.229 42.042 40.800 0.022 0.000 1.174 29 D HN 0.022 nan 8.370 nan 0.000 0.443 30 T N 2.561 117.143 114.554 0.046 0.000 2.833 30 T HA 0.568 4.918 4.350 0.001 0.000 0.297 30 T C -0.576 174.170 174.700 0.077 0.000 1.015 30 T CA -0.786 61.354 62.100 0.067 0.000 0.963 30 T CB 0.592 69.496 68.868 0.060 0.000 0.955 30 T HN 0.473 nan 8.240 nan 0.000 0.449 31 R N 1.491 122.047 120.500 0.095 0.000 2.734 31 R HA 0.684 5.025 4.340 0.001 0.000 0.271 31 R C -1.083 175.301 176.300 0.140 0.000 1.021 31 R CA -1.230 54.929 56.100 0.098 0.000 0.893 31 R CB 0.953 31.268 30.300 0.025 0.000 1.244 31 R HN 0.452 nan 8.270 nan 0.000 0.464 32 F N 1.099 121.074 119.950 0.041 0.000 2.429 32 F HA 0.339 4.866 4.527 0.001 0.000 0.348 32 F C 0.672 176.495 175.800 0.039 0.000 1.109 32 F CA -0.097 57.903 58.000 0.001 0.000 1.232 32 F CB 0.775 39.747 39.000 -0.046 0.000 1.157 32 F HN 0.865 nan 8.300 nan 0.000 0.564 33 H N -0.395 118.695 119.070 0.033 0.000 2.885 33 H HA 0.343 4.900 4.556 0.001 0.000 0.260 33 H C -0.574 174.832 175.328 0.130 0.000 0.985 33 H CA 0.212 56.222 56.048 -0.062 0.000 1.210 33 H CB -0.128 29.652 29.762 0.030 0.000 1.466 33 H HN 0.795 nan 8.280 nan 0.000 0.493 34 H N 0.018 118.996 119.070 -0.154 0.000 3.085 34 H HA 0.479 5.036 4.556 0.001 0.000 0.356 34 H C -1.598 173.813 175.328 0.138 0.000 1.178 34 H CA -0.585 55.493 56.048 0.050 0.000 1.214 34 H CB 2.042 31.791 29.762 -0.022 0.000 1.881 34 H HN 0.201 nan 8.280 nan 0.000 0.538 35 S N 3.701 119.076 115.700 -0.542 0.000 2.707 35 S HA 0.392 4.862 4.470 0.001 0.000 0.303 35 S C -1.161 173.120 174.600 -0.531 0.000 1.132 35 S CA -0.786 57.177 58.200 -0.395 0.000 1.046 35 S CB 1.273 64.272 63.200 -0.337 0.000 1.004 35 S HN 0.622 nan 8.310 nan 0.000 0.483 36 E N 3.623 123.692 120.200 -0.218 0.000 2.113 36 E HA 0.392 4.742 4.350 0.001 0.000 0.273 36 E C -0.875 175.699 176.600 -0.044 0.000 0.924 36 E CA -0.339 56.036 56.400 -0.042 0.000 0.764 36 E CB 0.833 30.629 29.700 0.160 0.000 1.104 36 E HN 0.616 nan 8.360 nan 0.000 0.406 37 K N 4.035 124.410 120.400 -0.043 0.000 2.205 37 K HA 0.413 4.733 4.320 0.001 0.000 0.279 37 K C -0.505 176.089 176.600 -0.010 0.000 1.027 37 K CA -0.460 55.806 56.287 -0.035 0.000 0.932 37 K CB 0.861 33.337 32.500 -0.041 0.000 1.032 37 K HN 0.486 nan 8.250 nan 0.000 0.466 38 L N 2.429 123.646 121.223 -0.009 0.000 2.341 38 L HA 0.369 4.710 4.340 0.001 0.000 0.278 38 L C -0.283 176.586 176.870 -0.002 0.000 1.005 38 L CA -1.170 53.670 54.840 0.000 0.000 0.818 38 L CB 1.563 43.626 42.059 0.006 0.000 1.259 38 L HN 0.500 nan 8.230 nan 0.000 0.418 39 D N 1.545 121.945 120.400 0.000 0.000 2.354 39 D HA 0.124 4.765 4.640 0.001 0.000 0.247 39 D C 0.001 176.302 176.300 0.001 0.000 1.138 39 D CA -0.371 53.629 54.000 -0.001 0.000 0.958 39 D CB 1.080 41.880 40.800 -0.001 0.000 1.144 39 D HN 0.307 nan 8.370 nan 0.000 0.458 40 K N 0.084 120.484 120.400 -0.000 0.000 2.472 40 K HA 0.187 4.508 4.320 0.001 0.000 0.280 40 K C 0.905 177.505 176.600 -0.000 0.000 1.028 40 K CA 0.841 57.128 56.287 0.001 0.000 1.045 40 K CB -0.023 32.475 32.500 -0.002 0.000 0.902 40 K HN 0.595 nan 8.250 nan 0.000 0.478 41 G N 2.909 111.710 108.800 0.001 0.000 2.241 41 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 41 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 41 G C -0.230 174.671 174.900 0.002 0.000 0.998 41 G CA 0.125 45.224 45.100 -0.002 0.000 0.621 41 G HN 0.684 nan 8.290 nan 0.000 0.519 42 E N 0.069 120.272 120.200 0.006 0.000 2.383 42 E HA 0.471 4.821 4.350 0.001 0.000 0.264 42 E C -0.188 176.422 176.600 0.016 0.000 1.050 42 E CA -0.158 56.248 56.400 0.009 0.000 0.896 42 E CB 1.889 31.595 29.700 0.008 0.000 0.982 42 E HN 0.142 nan 8.360 nan 0.000 0.424 43 V N 3.754 123.678 119.914 0.017 0.000 2.495 43 V HA 0.312 4.432 4.120 0.001 0.000 0.298 43 V C -0.727 175.380 176.094 0.021 0.000 1.031 43 V CA -0.815 61.501 62.300 0.026 0.000 0.871 43 V CB 1.582 33.422 31.823 0.028 0.000 0.988 43 V HN 0.426 nan 8.190 nan 0.000 0.432 44 L N 6.409 127.649 121.223 0.027 0.000 2.341 44 L HA 0.708 5.048 4.340 0.001 0.000 0.278 44 L C -0.808 176.079 176.870 0.029 0.000 1.005 44 L CA 0.047 54.900 54.840 0.021 0.000 0.818 44 L CB 1.535 43.607 42.059 0.023 0.000 1.259 44 L HN 0.577 nan 8.230 nan 0.000 0.418 45 I N 5.339 125.916 120.570 0.012 0.000 2.382 45 I HA 0.725 4.896 4.170 0.001 0.000 0.285 45 I C -0.262 175.855 176.117 0.000 0.000 1.007 45 I CA -0.349 60.965 61.300 0.023 0.000 1.142 45 I CB 1.603 39.567 38.000 -0.059 0.000 1.289 45 I HN 0.722 nan 8.210 nan 0.000 0.453 46 A N 6.019 128.863 122.820 0.039 0.000 2.359 46 A HA 0.641 4.962 4.320 0.001 0.000 0.303 46 A C -0.640 176.927 177.584 -0.028 0.000 1.066 46 A CA -0.596 51.434 52.037 -0.012 0.000 0.730 46 A CB 1.176 20.152 19.000 -0.041 0.000 1.211 46 A HN 0.682 nan 8.150 nan 0.000 0.439 47 Q N 0.581 120.372 119.800 -0.015 0.000 2.260 47 Q HA 0.480 4.820 4.340 0.001 0.000 0.238 47 Q C -1.146 174.789 176.000 -0.108 0.000 0.948 47 Q CA -0.235 55.571 55.803 0.006 0.000 0.895 47 Q CB 1.024 29.809 28.738 0.077 0.000 1.218 47 Q HN 0.657 nan 8.270 nan 0.000 0.470 48 F N 0.703 120.714 119.950 0.102 0.000 2.389 48 F HA 0.264 4.791 4.527 0.001 0.000 0.337 48 F C 0.900 176.746 175.800 0.077 0.000 1.112 48 F CA 0.009 58.059 58.000 0.083 0.000 1.192 48 F CB 1.172 40.207 39.000 0.059 0.000 1.185 48 F HN 0.465 nan 8.300 nan 0.000 0.552 49 T N -2.029 112.690 114.554 0.274 0.000 2.812 49 T HA 0.260 4.611 4.350 0.001 0.000 0.294 49 T C 0.750 175.514 174.700 0.106 0.000 1.159 49 T CA -0.799 61.401 62.100 0.167 0.000 1.008 49 T CB 1.435 70.398 68.868 0.160 0.000 1.289 49 T HN 0.657 nan 8.240 nan 0.000 0.514 50 E N -0.222 120.002 120.200 0.041 0.000 2.169 50 E HA -0.316 4.034 4.350 0.001 0.000 0.202 50 E C 1.192 177.630 176.600 -0.270 0.000 1.016 50 E CA 2.052 58.383 56.400 -0.114 0.000 0.817 50 E CB -0.176 29.424 29.700 -0.166 0.000 0.736 50 E HN 0.757 nan 8.360 nan 0.000 0.462 51 H N -1.931 117.136 119.070 -0.006 0.000 2.654 51 H HA 0.205 4.762 4.556 0.001 0.000 0.264 51 H C -0.277 175.058 175.328 0.012 0.000 0.954 51 H CA 0.798 56.793 56.048 -0.089 0.000 1.199 51 H CB 1.038 30.645 29.762 -0.259 0.000 1.446 51 H HN -0.116 nan 8.280 nan 0.000 0.516 52 T N 0.027 114.728 114.554 0.245 0.000 2.833 52 T HA 0.215 4.565 4.350 0.001 0.000 0.297 52 T C 0.461 175.383 174.700 0.369 0.000 1.015 52 T CA -0.449 61.870 62.100 0.366 0.000 0.963 52 T CB 1.302 70.412 68.868 0.403 0.000 0.955 52 T HN 0.282 nan 8.240 nan 0.000 0.449 53 S N 0.956 116.831 115.700 0.291 0.000 2.559 53 S HA 0.648 5.118 4.470 0.001 0.000 0.226 53 S C 0.501 175.199 174.600 0.163 0.000 1.000 53 S CA -0.400 57.904 58.200 0.173 0.000 0.948 53 S CB 0.498 63.721 63.200 0.037 0.000 0.870 53 S HN 0.856 nan 8.310 nan 0.000 0.497 54 A N 0.967 123.994 122.820 0.345 0.000 2.547 54 A HA 0.773 5.094 4.320 0.001 0.000 0.297 54 A C -1.320 176.464 177.584 0.333 0.000 1.056 54 A CA -0.740 51.518 52.037 0.368 0.000 0.688 54 A CB 1.045 20.149 19.000 0.174 0.000 1.282 54 A HN 0.374 nan 8.150 nan 0.000 0.400 55 I N 1.441 122.190 120.570 0.298 0.000 2.465 55 I HA 0.453 4.624 4.170 0.001 0.000 0.291 55 I C -0.100 176.068 176.117 0.085 0.000 1.014 55 I CA -0.514 60.860 61.300 0.124 0.000 1.093 55 I CB 2.168 40.167 38.000 -0.003 0.000 1.267 55 I HN 0.654 nan 8.210 nan 0.000 0.431 56 K N 5.441 125.866 120.400 0.043 0.000 2.270 56 K HA 0.714 5.034 4.320 0.001 0.000 0.255 56 K C -1.516 175.078 176.600 -0.011 0.000 0.936 56 K CA -0.577 55.721 56.287 0.018 0.000 0.809 56 K CB 2.149 34.653 32.500 0.006 0.000 1.131 56 K HN 0.388 nan 8.250 nan 0.000 0.427 57 V N 4.547 124.454 119.914 -0.011 0.000 2.448 57 V HA 0.469 4.590 4.120 0.001 0.000 0.295 57 V C -0.296 175.782 176.094 -0.027 0.000 1.025 57 V CA -0.844 61.443 62.300 -0.022 0.000 0.859 57 V CB 1.425 33.240 31.823 -0.013 0.000 0.988 57 V HN 0.747 nan 8.190 nan 0.000 0.431 58 R N 2.622 123.097 120.500 -0.041 0.000 2.514 58 R HA 0.760 5.101 4.340 0.001 0.000 0.301 58 R C 0.272 176.552 176.300 -0.033 0.000 0.962 58 R CA 0.128 56.203 56.100 -0.042 0.000 0.882 58 R CB 1.976 32.237 30.300 -0.064 0.000 1.143 58 R HN 1.149 nan 8.270 nan 0.000 0.452 59 G N 1.911 110.698 108.800 -0.023 0.000 2.612 59 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 59 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 59 G C -1.211 173.687 174.900 -0.003 0.000 1.274 59 G CA -0.950 44.142 45.100 -0.015 0.000 0.849 59 G HN 0.504 nan 8.290 nan 0.000 0.595 60 K N 0.348 120.751 120.400 0.005 0.000 2.349 60 K HA 0.594 4.914 4.320 0.001 0.000 0.289 60 K C 0.305 176.924 176.600 0.031 0.000 1.064 60 K CA 0.487 56.785 56.287 0.018 0.000 0.947 60 K CB 0.165 32.676 32.500 0.018 0.000 1.007 60 K HN 1.474 nan 8.250 nan 0.000 0.478 61 A N 4.284 127.131 122.820 0.045 0.000 2.549 61 A HA 0.301 4.622 4.320 0.001 0.000 0.297 61 A C -2.132 175.519 177.584 0.113 0.000 1.061 61 A CA -0.717 51.362 52.037 0.069 0.000 0.690 61 A CB 0.802 19.826 19.000 0.041 0.000 1.287 61 A HN 0.713 nan 8.150 nan 0.000 0.402 62 Y N 1.771 122.072 120.300 0.003 0.000 2.341 62 Y HA 0.686 5.236 4.550 0.001 0.000 0.340 62 Y C -0.553 175.351 175.900 0.007 0.000 0.997 62 Y CA -0.330 57.773 58.100 0.006 0.000 1.149 62 Y CB 0.735 39.199 38.460 0.006 0.000 1.171 62 Y HN 0.523 nan 8.280 nan 0.000 0.494 63 I N 6.158 126.582 120.570 -0.244 0.000 2.465 63 I HA 0.342 4.513 4.170 0.001 0.000 0.291 63 I C -0.969 175.013 176.117 -0.225 0.000 1.014 63 I CA -0.771 60.444 61.300 -0.143 0.000 1.093 63 I CB 1.960 39.905 38.000 -0.092 0.000 1.267 63 I HN 0.503 nan 8.210 nan 0.000 0.431 64 Q N 4.387 124.127 119.800 -0.099 0.000 2.333 64 Q HA 0.598 4.939 4.340 0.001 0.000 0.267 64 Q C -0.442 175.493 176.000 -0.108 0.000 1.012 64 Q CA -0.749 54.997 55.803 -0.094 0.000 0.824 64 Q CB 2.672 31.406 28.738 -0.006 0.000 1.290 64 Q HN 0.769 nan 8.270 nan 0.000 0.449 65 T N -2.308 112.161 114.554 -0.142 0.000 2.831 65 T HA 0.378 4.729 4.350 0.001 0.000 0.287 65 T C 0.684 175.229 174.700 -0.258 0.000 1.070 65 T CA -0.881 61.083 62.100 -0.228 0.000 1.010 65 T CB 1.410 70.160 68.868 -0.198 0.000 1.264 65 T HN 0.646 nan 8.240 nan 0.000 0.532 66 R N -0.517 119.755 120.500 -0.380 0.000 2.170 66 R HA -0.156 4.185 4.340 0.001 0.000 0.242 66 R C 1.560 177.728 176.300 -0.220 0.000 1.145 66 R CA 1.725 57.623 56.100 -0.336 0.000 0.984 66 R CB -0.412 29.635 30.300 -0.423 0.000 0.869 66 R HN 0.659 nan 8.270 nan 0.000 0.455 67 H N -1.502 117.533 119.070 -0.059 0.000 2.539 67 H HA 0.295 4.852 4.556 0.001 0.000 0.267 67 H C 1.082 176.383 175.328 -0.045 0.000 0.982 67 H CA 0.856 56.878 56.048 -0.043 0.000 1.146 67 H CB 0.661 30.403 29.762 -0.034 0.000 1.382 67 H HN 0.463 nan 8.280 nan 0.000 0.577 68 G N 0.128 108.938 108.800 0.016 0.000 2.298 68 G HA2 -0.081 3.879 3.960 0.001 0.000 0.309 68 G HA3 -0.081 3.879 3.960 0.001 0.000 0.309 68 G C -0.771 174.091 174.900 -0.063 0.000 1.279 68 G CA -0.432 44.660 45.100 -0.012 0.000 1.042 68 G HN 0.368 nan 8.290 nan 0.000 0.480 69 V N -1.504 118.355 119.914 -0.092 0.000 2.567 69 V HA 0.892 5.012 4.120 0.001 0.000 0.289 69 V C 0.141 176.124 176.094 -0.184 0.000 1.049 69 V CA -0.596 61.578 62.300 -0.211 0.000 0.969 69 V CB 1.359 33.010 31.823 -0.286 0.000 0.995 69 V HN 1.660 nan 8.190 nan 0.000 0.471 70 I N 2.562 122.988 120.570 -0.239 0.000 2.802 70 I HA 0.628 4.798 4.170 0.001 0.000 0.298 70 I C -0.722 175.276 176.117 -0.199 0.000 1.176 70 I CA -0.354 60.851 61.300 -0.159 0.000 1.025 70 I CB 2.561 40.511 38.000 -0.083 0.000 1.243 70 I HN 0.920 nan 8.210 nan 0.000 0.424 71 E N 4.113 124.245 120.200 -0.113 0.000 2.176 71 E HA 0.546 4.897 4.350 0.001 0.000 0.267 71 E C -0.965 175.622 176.600 -0.023 0.000 0.893 71 E CA -0.767 55.598 56.400 -0.059 0.000 0.761 71 E CB 1.515 31.217 29.700 0.004 0.000 1.133 71 E HN 0.585 nan 8.360 nan 0.000 0.409 72 S N 2.743 118.437 115.700 -0.010 0.000 2.632 72 S HA 0.387 4.857 4.470 0.001 0.000 0.271 72 S C -0.248 174.357 174.600 0.007 0.000 1.260 72 S CA -0.950 57.248 58.200 -0.003 0.000 1.010 72 S CB 1.044 64.241 63.200 -0.005 0.000 0.965 72 S HN 0.454 nan 8.310 nan 0.000 0.534 73 E N 0.765 120.966 120.200 0.003 0.000 2.272 73 E HA 0.502 4.852 4.350 0.001 0.000 0.269 73 E C 0.122 176.721 176.600 -0.001 0.000 0.877 73 E CA -1.101 55.302 56.400 0.005 0.000 0.755 73 E CB 1.711 31.415 29.700 0.006 0.000 1.192 73 E HN 0.746 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.799 108.800 -0.002 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925