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 3ic3_1_C DATA FIRST_RESID 2 DATA SEQUENCE TGPKQQPLPP DVEGREDAIE VLRAFVLDGG LSIAFXRAFE DPEXWGLLLV DATA SEQUENCE DIARHAARSY ARESEYTEDE ALERIVEXFE AELSRPTDXG ATTERTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 G N 1.832 110.633 108.800 0.002 0.000 2.932 3 G HA2 0.764 4.723 3.960 -0.001 0.000 0.283 3 G HA3 0.764 4.723 3.960 -0.001 0.000 0.283 3 G C -2.518 172.388 174.900 0.011 0.000 1.336 3 G CA -1.302 43.797 45.100 -0.003 0.000 1.056 3 G HN 0.303 nan 8.290 nan 0.000 0.522 4 P HA 0.422 nan 4.420 nan 0.000 0.269 4 P C -0.281 177.088 177.300 0.114 0.000 1.215 4 P CA -0.300 62.836 63.100 0.060 0.000 0.780 4 P CB 0.339 32.048 31.700 0.014 0.000 0.898 5 K N 2.526 123.006 120.400 0.135 0.000 2.220 5 K HA 0.148 4.468 4.320 -0.001 0.000 0.283 5 K C 0.403 177.074 176.600 0.118 0.000 1.098 5 K CA -0.267 56.079 56.287 0.098 0.000 0.928 5 K CB -0.679 31.858 32.500 0.061 0.000 1.214 5 K HN 0.537 nan 8.250 nan 0.000 0.442 6 Q N 1.336 121.202 119.800 0.110 0.000 2.260 6 Q HA 0.202 4.542 4.340 -0.001 0.000 0.242 6 Q C -0.197 175.795 176.000 -0.013 0.000 0.932 6 Q CA -0.868 54.985 55.803 0.084 0.000 0.891 6 Q CB 1.079 29.887 28.738 0.117 0.000 1.222 6 Q HN 0.615 nan 8.270 nan 0.000 0.453 7 Q N 2.151 121.903 119.800 -0.080 0.000 2.299 7 Q HA 0.326 4.666 4.340 -0.001 0.000 0.246 7 Q C -1.917 174.054 176.000 -0.049 0.000 0.935 7 Q CA -1.452 54.302 55.803 -0.082 0.000 0.887 7 Q CB 0.461 29.118 28.738 -0.135 0.000 1.223 7 Q HN 0.490 nan 8.270 nan 0.000 0.439 8 P HA 0.197 nan 4.420 nan 0.000 0.274 8 P C -0.328 176.949 177.300 -0.038 0.000 1.256 8 P CA -0.464 62.619 63.100 -0.029 0.000 0.795 8 P CB 0.716 32.402 31.700 -0.024 0.000 1.038 9 L N 1.359 122.564 121.223 -0.029 0.000 2.499 9 L HA 0.125 4.465 4.340 -0.001 0.000 0.273 9 L C -1.764 175.085 176.870 -0.036 0.000 1.195 9 L CA -1.608 53.212 54.840 -0.033 0.000 0.882 9 L CB -0.705 41.340 42.059 -0.024 0.000 1.133 9 L HN 0.274 nan 8.230 nan 0.000 0.483 10 P HA 0.013 nan 4.420 nan 0.000 0.265 10 P C -2.021 175.260 177.300 -0.032 0.000 1.187 10 P CA -0.888 62.187 63.100 -0.042 0.000 0.766 10 P CB 0.096 31.767 31.700 -0.049 0.000 0.820 11 P HA -0.201 nan 4.420 nan 0.000 0.216 11 P C 0.868 178.155 177.300 -0.022 0.000 1.150 11 P CA 1.550 64.637 63.100 -0.021 0.000 0.843 11 P CB -0.181 31.508 31.700 -0.019 0.000 0.787 12 D N -0.784 119.601 120.400 -0.025 0.000 2.363 12 D HA -0.088 4.552 4.640 -0.001 0.000 0.220 12 D C 1.517 177.801 176.300 -0.026 0.000 0.994 12 D CA 0.708 54.694 54.000 -0.024 0.000 0.890 12 D CB -0.930 39.855 40.800 -0.026 0.000 0.906 12 D HN 0.231 nan 8.370 nan 0.000 0.530 13 V N -2.234 117.664 119.914 -0.028 0.000 3.644 13 V HA 0.185 4.305 4.120 -0.001 0.000 0.267 13 V C 0.509 176.590 176.094 -0.022 0.000 1.277 13 V CA -0.420 61.863 62.300 -0.028 0.000 1.096 13 V CB -0.699 31.104 31.823 -0.034 0.000 0.828 13 V HN -0.124 nan 8.190 nan 0.000 0.446 14 E N 1.645 121.833 120.200 -0.020 0.000 2.529 14 E HA 0.319 4.669 4.350 -0.001 0.000 0.259 14 E C 1.334 177.927 176.600 -0.013 0.000 0.966 14 E CA 0.914 57.306 56.400 -0.015 0.000 0.937 14 E CB 0.240 29.932 29.700 -0.014 0.000 0.923 14 E HN 0.765 nan 8.360 nan 0.000 0.468 15 G N 3.634 112.427 108.800 -0.011 0.000 2.175 15 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.265 15 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.265 15 G C 0.109 175.003 174.900 -0.010 0.000 0.979 15 G CA -0.049 45.046 45.100 -0.009 0.000 0.663 15 G HN 0.374 nan 8.290 nan 0.000 0.533 16 R N 0.509 121.001 120.500 -0.012 0.000 2.287 16 R HA 0.326 4.666 4.340 -0.001 0.000 0.327 16 R C 1.129 177.421 176.300 -0.012 0.000 1.109 16 R CA -0.288 55.804 56.100 -0.014 0.000 1.013 16 R CB 0.546 30.835 30.300 -0.018 0.000 1.126 16 R HN 0.576 nan 8.270 nan 0.000 0.503 17 E N 0.878 121.072 120.200 -0.009 0.000 2.338 17 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 17 E C 0.728 177.323 176.600 -0.008 0.000 1.007 17 E CA 1.144 57.540 56.400 -0.007 0.000 0.849 17 E CB 0.324 30.022 29.700 -0.004 0.000 0.774 17 E HN 0.542 nan 8.360 nan 0.000 0.506 18 D N 0.565 120.958 120.400 -0.011 0.000 2.348 18 D HA 0.004 4.643 4.640 -0.001 0.000 0.211 18 D C 0.592 176.880 176.300 -0.019 0.000 0.998 18 D CA 0.065 54.057 54.000 -0.013 0.000 0.873 18 D CB -0.020 40.772 40.800 -0.014 0.000 0.925 18 D HN -0.003 nan 8.370 nan 0.000 0.524 19 A N 0.678 123.485 122.820 -0.022 0.000 2.371 19 A HA 0.529 4.848 4.320 -0.001 0.000 0.257 19 A C 0.017 177.585 177.584 -0.027 0.000 1.089 19 A CA -0.298 51.721 52.037 -0.029 0.000 0.794 19 A CB 0.287 19.268 19.000 -0.031 0.000 1.029 19 A HN 0.255 nan 8.150 nan 0.000 0.488 20 I N 1.058 121.606 120.570 -0.036 0.000 2.499 20 I HA 0.228 4.398 4.170 -0.001 0.000 0.288 20 I C -0.030 176.063 176.117 -0.039 0.000 1.048 20 I CA -0.334 60.949 61.300 -0.028 0.000 1.062 20 I CB 2.048 40.033 38.000 -0.025 0.000 1.238 20 I HN 0.826 nan 8.210 nan 0.000 0.426 21 E N 4.474 124.660 120.200 -0.023 0.000 2.217 21 E HA 0.156 4.506 4.350 -0.001 0.000 0.279 21 E C 0.314 176.905 176.600 -0.015 0.000 1.068 21 E CA -0.211 56.172 56.400 -0.028 0.000 0.882 21 E CB 1.213 30.904 29.700 -0.014 0.000 1.039 21 E HN 0.494 nan 8.360 nan 0.000 0.418 22 V N 5.148 125.032 119.914 -0.051 0.000 2.346 22 V HA -0.026 4.094 4.120 -0.001 0.000 0.244 22 V C 0.509 176.647 176.094 0.074 0.000 1.037 22 V CA 1.319 63.597 62.300 -0.037 0.000 1.029 22 V CB -0.784 30.909 31.823 -0.217 0.000 0.663 22 V HN 0.652 nan 8.190 nan 0.000 0.454 23 L N -2.613 118.602 121.223 -0.014 0.000 2.775 23 L HA 0.690 5.030 4.340 -0.001 0.000 0.263 23 L C -1.062 175.735 176.870 -0.122 0.000 1.017 23 L CA -1.006 53.782 54.840 -0.086 0.000 0.891 23 L CB 2.057 44.008 42.059 -0.180 0.000 1.482 23 L HN -0.135 nan 8.230 nan 0.000 0.410 24 R N 0.888 121.300 120.500 -0.148 0.000 2.575 24 R HA 0.936 5.276 4.340 -0.001 0.000 0.293 24 R C -1.298 174.913 176.300 -0.149 0.000 0.983 24 R CA -0.736 55.283 56.100 -0.136 0.000 0.887 24 R CB 2.301 32.604 30.300 0.005 0.000 1.184 24 R HN 1.013 nan 8.270 nan 0.000 0.445 25 A N 3.180 125.853 122.820 -0.245 0.000 2.371 25 A HA 0.796 5.116 4.320 -0.001 0.000 0.311 25 A C -1.370 176.041 177.584 -0.288 0.000 1.068 25 A CA -0.551 51.392 52.037 -0.156 0.000 0.744 25 A CB 0.859 19.771 19.000 -0.146 0.000 1.239 25 A HN 0.540 nan 8.150 nan 0.000 0.435 26 F N 0.946 120.859 119.950 -0.061 0.000 2.532 26 F HA 0.555 5.081 4.527 -0.001 0.000 0.321 26 F C 0.266 176.049 175.800 -0.028 0.000 1.089 26 F CA -0.772 57.204 58.000 -0.040 0.000 0.926 26 F CB 2.300 41.279 39.000 -0.033 0.000 1.168 26 F HN 0.392 nan 8.300 nan 0.000 0.459 27 V N 5.471 125.468 119.914 0.139 0.000 2.407 27 V HA 0.764 4.884 4.120 -0.001 0.000 0.278 27 V C -1.460 174.695 176.094 0.102 0.000 1.037 27 V CA -0.356 61.997 62.300 0.089 0.000 0.900 27 V CB 1.200 33.047 31.823 0.041 0.000 0.983 27 V HN 0.646 nan 8.190 nan 0.000 0.459 28 L N 5.815 127.081 121.223 0.072 0.000 2.565 28 L HA 0.594 4.933 4.340 -0.001 0.000 0.261 28 L C -0.438 176.451 176.870 0.031 0.000 0.932 28 L CA 0.051 54.921 54.840 0.049 0.000 0.878 28 L CB 1.933 44.015 42.059 0.037 0.000 1.333 28 L HN 0.770 nan 8.230 nan 0.000 0.409 29 D N 4.285 124.699 120.400 0.022 0.000 2.723 29 D HA -0.165 4.474 4.640 -0.001 0.000 0.236 29 D C 1.080 177.390 176.300 0.018 0.000 1.138 29 D CA 1.834 55.844 54.000 0.016 0.000 0.676 29 D CB -1.070 39.737 40.800 0.012 0.000 1.069 29 D HN 1.417 nan 8.370 nan 0.000 0.430 30 G N -1.586 107.226 108.800 0.019 0.000 2.168 30 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.257 30 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.257 30 G C 0.643 175.555 174.900 0.020 0.000 0.997 30 G CA 0.770 45.881 45.100 0.018 0.000 0.708 30 G HN 1.081 nan 8.290 nan 0.000 0.520 31 G N -1.614 107.201 108.800 0.026 0.000 2.870 31 G HA2 0.736 4.696 3.960 -0.001 0.000 0.299 31 G HA3 0.736 4.696 3.960 -0.001 0.000 0.299 31 G C -1.122 173.802 174.900 0.040 0.000 1.324 31 G CA -0.981 44.138 45.100 0.031 0.000 0.808 31 G HN 0.687 nan 8.290 nan 0.000 0.535 32 L N 0.489 121.740 121.223 0.046 0.000 2.362 32 L HA 0.682 5.022 4.340 -0.001 0.000 0.271 32 L C -0.213 176.696 176.870 0.064 0.000 1.002 32 L CA -0.860 54.014 54.840 0.057 0.000 0.818 32 L CB 2.307 44.393 42.059 0.046 0.000 1.298 32 L HN 0.499 nan 8.230 nan 0.000 0.420 33 S N 3.698 119.451 115.700 0.088 0.000 2.552 33 S HA 0.740 5.210 4.470 -0.001 0.000 0.314 33 S C -0.860 173.801 174.600 0.101 0.000 1.099 33 S CA -0.434 57.813 58.200 0.078 0.000 1.070 33 S CB 0.519 63.745 63.200 0.045 0.000 0.998 33 S HN 0.432 nan 8.310 nan 0.000 0.474 34 I N 3.637 124.226 120.570 0.031 0.000 2.545 34 I HA 0.619 4.789 4.170 -0.001 0.000 0.292 34 I C -0.045 175.994 176.117 -0.129 0.000 1.040 34 I CA -0.940 60.297 61.300 -0.106 0.000 1.068 34 I CB 2.050 39.875 38.000 -0.293 0.000 1.251 34 I HN 0.701 nan 8.210 nan 0.000 0.424 35 A N 6.001 128.733 122.820 -0.148 0.000 2.304 35 A HA 0.846 5.166 4.320 -0.001 0.000 0.323 35 A C -1.119 176.366 177.584 -0.165 0.000 1.195 35 A CA -0.175 51.825 52.037 -0.062 0.000 0.826 35 A CB 0.432 19.448 19.000 0.028 0.000 1.184 35 A HN 0.542 nan 8.150 nan 0.000 0.496 39 A N 0.825 123.756 122.820 0.185 0.000 2.386 39 A HA 0.330 4.650 4.320 -0.001 0.000 0.248 39 A C 0.286 178.075 177.584 0.342 0.000 1.082 39 A CA -0.048 52.114 52.037 0.207 0.000 0.789 39 A CB 0.118 19.202 19.000 0.139 0.000 1.025 39 A HN 0.375 nan 8.150 nan 0.000 0.490 40 F N 0.103 120.169 119.950 0.193 0.000 2.383 40 F HA 0.144 4.670 4.527 -0.000 0.000 0.287 40 F C 1.371 177.391 175.800 0.367 0.000 1.069 40 F CA 1.677 59.859 58.000 0.304 0.000 1.402 40 F CB 0.107 39.195 39.000 0.146 0.000 1.116 40 F HN 0.831 nan 8.300 nan 0.000 0.549 41 E N -0.112 120.081 120.200 -0.010 0.000 3.846 41 E HA -0.303 4.046 4.350 -0.001 0.000 0.211 41 E C -0.274 176.164 176.600 -0.269 0.000 1.174 41 E CA 1.514 57.828 56.400 -0.142 0.000 2.184 41 E CB -1.783 27.805 29.700 -0.187 0.000 1.798 41 E HN 0.490 nan 8.360 nan 0.000 0.356 42 D N 0.098 120.182 120.400 -0.526 0.000 2.769 42 D HA 0.143 4.782 4.640 -0.001 0.000 0.219 42 D C -2.287 173.810 176.300 -0.338 0.000 1.245 42 D CA -0.878 52.928 54.000 -0.323 0.000 0.801 42 D CB 1.948 42.674 40.800 -0.124 0.000 1.598 42 D HN -0.126 nan 8.370 nan 0.000 0.485 43 P HA -0.095 nan 4.420 nan 0.000 0.220 43 P C 0.542 177.949 177.300 0.178 0.000 1.148 43 P CA 0.878 64.124 63.100 0.244 0.000 0.803 43 P CB 0.619 32.517 31.700 0.330 0.000 0.782 47 G N 1.474 110.417 108.800 0.238 0.000 2.440 47 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 47 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 47 G C 1.329 176.288 174.900 0.098 0.000 1.154 47 G CA 1.581 46.781 45.100 0.167 0.000 0.767 47 G HN 0.122 nan 8.290 nan 0.000 0.552 48 L N 0.119 121.368 121.223 0.043 0.000 2.056 48 L HA 0.119 4.459 4.340 -0.001 0.000 0.207 48 L C 2.494 179.358 176.870 -0.011 0.000 1.078 48 L CA 1.480 56.322 54.840 0.003 0.000 0.749 48 L CB -0.608 41.431 42.059 -0.034 0.000 0.901 48 L HN 0.185 nan 8.230 nan 0.000 0.433 49 L N -0.728 120.478 121.223 -0.028 0.000 2.042 49 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 49 L C 2.310 179.184 176.870 0.006 0.000 1.076 49 L CA 1.863 56.682 54.840 -0.036 0.000 0.749 49 L CB -0.700 41.318 42.059 -0.069 0.000 0.893 49 L HN 0.308 nan 8.230 nan 0.000 0.432 50 L N -1.794 119.461 121.223 0.054 0.000 2.046 50 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 50 L C 2.435 179.287 176.870 -0.029 0.000 1.077 50 L CA 1.098 55.941 54.840 0.004 0.000 0.747 50 L CB -0.651 41.448 42.059 0.066 0.000 0.896 50 L HN 0.118 nan 8.230 nan 0.000 0.432 51 V N -0.289 119.635 119.914 0.017 0.000 2.343 51 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 51 V C 2.127 178.224 176.094 0.006 0.000 1.051 51 V CA 1.917 64.227 62.300 0.018 0.000 1.036 51 V CB -0.526 31.316 31.823 0.032 0.000 0.654 51 V HN 0.436 nan 8.190 nan 0.000 0.451 52 D N 0.007 120.405 120.400 -0.003 0.000 2.123 52 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 52 D C 2.054 178.360 176.300 0.010 0.000 0.992 52 D CA 1.417 55.415 54.000 -0.003 0.000 0.833 52 D CB -0.197 40.586 40.800 -0.029 0.000 0.954 52 D HN 0.407 nan 8.370 nan 0.000 0.455 53 I N 1.017 121.577 120.570 -0.016 0.000 2.202 53 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 53 I C 2.494 178.621 176.117 0.015 0.000 1.091 53 I CA 1.017 62.310 61.300 -0.012 0.000 1.368 53 I CB -0.231 37.736 38.000 -0.054 0.000 1.058 53 I HN -0.079 nan 8.210 nan 0.000 0.410 54 A N 0.875 123.675 122.820 -0.034 0.000 1.908 54 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 54 A C 2.405 180.004 177.584 0.024 0.000 1.181 54 A CA 1.581 53.599 52.037 -0.031 0.000 0.627 54 A CB -0.583 18.384 19.000 -0.056 0.000 0.818 54 A HN 0.321 nan 8.150 nan 0.000 0.445 55 R N -1.904 118.618 120.500 0.037 0.000 2.092 55 R HA -0.120 4.220 4.340 -0.001 0.000 0.231 55 R C 2.244 178.579 176.300 0.058 0.000 1.119 55 R CA 1.491 57.617 56.100 0.044 0.000 0.970 55 R CB -0.526 29.797 30.300 0.038 0.000 0.864 55 R HN 0.831 nan 8.270 nan 0.000 0.440 56 H N 0.904 119.969 119.070 -0.008 0.000 2.319 56 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 56 H C 1.919 177.252 175.328 0.008 0.000 1.092 56 H CA 2.015 58.059 56.048 -0.006 0.000 1.302 56 H CB -0.104 29.645 29.762 -0.022 0.000 1.373 56 H HN 0.222 nan 8.280 nan 0.000 0.497 57 A N 0.961 123.810 122.820 0.048 0.000 1.908 57 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 57 A C 2.644 180.240 177.584 0.019 0.000 1.181 57 A CA 1.945 53.984 52.037 0.003 0.000 0.627 57 A CB -1.469 17.548 19.000 0.028 0.000 0.818 57 A HN 0.659 nan 8.150 nan 0.000 0.445 58 A N -0.315 122.534 122.820 0.047 0.000 1.902 58 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 58 A C 2.260 179.871 177.584 0.045 0.000 1.181 58 A CA 1.610 53.700 52.037 0.088 0.000 0.623 58 A CB -0.477 18.556 19.000 0.054 0.000 0.818 58 A HN 0.563 nan 8.150 nan 0.000 0.443 59 R N -0.301 120.184 120.500 -0.024 0.000 2.081 59 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 59 R C 2.530 178.795 176.300 -0.058 0.000 1.131 59 R CA 1.593 57.664 56.100 -0.049 0.000 0.960 59 R CB -0.371 29.884 30.300 -0.075 0.000 0.856 59 R HN 0.528 nan 8.270 nan 0.000 0.436 60 S N 0.222 115.849 115.700 -0.121 0.000 2.368 60 S HA -0.162 4.308 4.470 -0.001 0.000 0.224 60 S C 1.605 176.248 174.600 0.071 0.000 1.029 60 S CA 0.968 59.120 58.200 -0.079 0.000 0.988 60 S CB -0.417 62.684 63.200 -0.165 0.000 0.838 60 S HN 0.337 nan 8.310 nan 0.000 0.462 61 Y N 2.766 123.038 120.300 -0.046 0.000 2.128 61 Y HA -0.123 4.426 4.550 -0.001 0.000 0.284 61 Y C 2.512 178.441 175.900 0.048 0.000 1.154 61 Y CA 0.682 58.789 58.100 0.012 0.000 1.149 61 Y CB -1.214 37.257 38.460 0.017 0.000 0.976 61 Y HN 0.208 nan 8.280 nan 0.000 0.505 62 A N 0.470 123.311 122.820 0.035 0.000 1.940 62 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 62 A C 2.366 179.941 177.584 -0.015 0.000 1.176 62 A CA 1.733 53.744 52.037 -0.045 0.000 0.631 62 A CB -0.609 18.372 19.000 -0.031 0.000 0.814 62 A HN 0.509 nan 8.150 nan 0.000 0.446 63 R N -0.624 119.882 120.500 0.010 0.000 2.280 63 R HA -0.001 4.339 4.340 -0.001 0.000 0.207 63 R C 0.360 176.671 176.300 0.017 0.000 1.043 63 R CA 0.870 56.972 56.100 0.004 0.000 1.006 63 R CB 0.118 30.416 30.300 -0.003 0.000 0.885 63 R HN 0.420 nan 8.270 nan 0.000 0.467 64 E N 0.090 120.322 120.200 0.054 0.000 2.624 64 E HA 0.090 4.439 4.350 -0.001 0.000 0.210 64 E C -0.136 176.509 176.600 0.074 0.000 0.997 64 E CA 0.056 56.498 56.400 0.069 0.000 0.999 64 E CB 1.048 30.808 29.700 0.101 0.000 1.040 64 E HN 0.171 nan 8.360 nan 0.000 0.469 65 S N -0.166 115.543 115.700 0.015 0.000 2.688 65 S HA 0.225 4.694 4.470 -0.001 0.000 0.275 65 S C 0.631 175.120 174.600 -0.186 0.000 1.175 65 S CA -0.744 57.423 58.200 -0.054 0.000 0.818 65 S CB 1.438 64.628 63.200 -0.017 0.000 1.157 65 S HN -0.028 nan 8.310 nan 0.000 0.482 66 E N -0.193 119.782 120.200 -0.375 0.000 2.511 66 E HA 0.018 4.367 4.350 -0.001 0.000 0.196 66 E C -0.717 175.591 176.600 -0.486 0.000 1.066 66 E CA 0.294 56.440 56.400 -0.423 0.000 0.871 66 E CB -0.503 28.916 29.700 -0.469 0.000 0.863 66 E HN 0.667 nan 8.360 nan 0.000 0.520 67 Y N 1.987 122.175 120.300 -0.187 0.000 2.335 67 Y HA 0.222 4.772 4.550 -0.000 0.000 0.323 67 Y C 1.438 177.240 175.900 -0.163 0.000 1.224 67 Y CA -0.631 57.347 58.100 -0.202 0.000 1.241 67 Y CB 0.876 39.132 38.460 -0.340 0.000 1.235 67 Y HN -0.119 nan 8.280 nan 0.000 0.492 68 T N -2.593 111.994 114.554 0.056 0.000 2.788 68 T HA 0.096 4.445 4.350 -0.001 0.000 0.287 68 T C 1.122 175.819 174.700 -0.004 0.000 1.007 68 T CA -0.430 61.676 62.100 0.009 0.000 1.005 68 T CB 0.931 69.805 68.868 0.011 0.000 1.012 68 T HN 0.854 nan 8.240 nan 0.000 0.530 69 E N 0.155 120.349 120.200 -0.010 0.000 2.085 69 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 69 E C 1.294 177.889 176.600 -0.009 0.000 0.994 69 E CA 1.560 57.954 56.400 -0.010 0.000 0.801 69 E CB -0.143 29.553 29.700 -0.005 0.000 0.743 69 E HN 0.678 nan 8.360 nan 0.000 0.453 70 D N 0.478 120.875 120.400 -0.005 0.000 2.117 70 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 70 D C 1.778 178.068 176.300 -0.018 0.000 0.987 70 D CA 1.058 55.056 54.000 -0.004 0.000 0.829 70 D CB -0.173 40.628 40.800 0.002 0.000 0.961 70 D HN 0.336 nan 8.370 nan 0.000 0.460 71 E N 0.541 120.727 120.200 -0.024 0.000 2.072 71 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 71 E C 2.106 178.600 176.600 -0.177 0.000 0.985 71 E CA 0.939 57.299 56.400 -0.067 0.000 0.801 71 E CB -0.030 29.681 29.700 0.018 0.000 0.750 71 E HN 0.179 nan 8.360 nan 0.000 0.452 72 A N 1.192 123.914 122.820 -0.164 0.000 1.902 72 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 72 A C 2.166 179.752 177.584 0.003 0.000 1.181 72 A CA 1.054 52.975 52.037 -0.194 0.000 0.623 72 A CB -0.547 18.352 19.000 -0.167 0.000 0.818 72 A HN 0.221 nan 8.150 nan 0.000 0.443 73 L N 0.181 121.409 121.223 0.007 0.000 2.046 73 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 73 L C 2.312 179.199 176.870 0.028 0.000 1.077 73 L CA 2.676 57.536 54.840 0.034 0.000 0.747 73 L CB -0.653 41.422 42.059 0.026 0.000 0.896 73 L HN 0.631 nan 8.230 nan 0.000 0.432 74 E N -0.665 119.532 120.200 -0.004 0.000 2.085 74 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 74 E C 2.313 178.911 176.600 -0.003 0.000 0.994 74 E CA 1.386 57.783 56.400 -0.005 0.000 0.801 74 E CB -0.070 29.615 29.700 -0.026 0.000 0.743 74 E HN 0.489 nan 8.360 nan 0.000 0.453 75 R N 0.031 120.508 120.500 -0.038 0.000 2.081 75 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 75 R C 2.548 178.880 176.300 0.054 0.000 1.131 75 R CA 1.534 57.624 56.100 -0.017 0.000 0.960 75 R CB -0.297 29.963 30.300 -0.067 0.000 0.856 75 R HN 0.295 nan 8.270 nan 0.000 0.436 76 I N 0.184 120.805 120.570 0.086 0.000 2.179 76 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 76 I C 2.213 178.404 176.117 0.122 0.000 1.088 76 I CA 1.156 62.506 61.300 0.084 0.000 1.357 76 I CB -0.187 37.857 38.000 0.073 0.000 1.051 76 I HN -0.015 nan 8.210 nan 0.000 0.409 77 V N 0.353 120.342 119.914 0.126 0.000 2.358 77 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 77 V C 1.530 177.722 176.094 0.164 0.000 1.047 77 V CA 1.161 63.579 62.300 0.198 0.000 1.035 77 V CB -0.638 31.273 31.823 0.147 0.000 0.658 77 V HN 0.447 nan 8.190 nan 0.000 0.452 81 E N 1.370 121.449 120.200 -0.202 0.000 2.150 81 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 81 E C 2.078 178.576 176.600 -0.170 0.000 0.985 81 E CA 1.030 57.229 56.400 -0.334 0.000 0.814 81 E CB -0.145 29.430 29.700 -0.208 0.000 0.752 81 E HN 0.458 nan 8.360 nan 0.000 0.466 82 A N 1.562 124.339 122.820 -0.073 0.000 1.902 82 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 82 A C 2.092 179.652 177.584 -0.039 0.000 1.181 82 A CA 1.686 53.698 52.037 -0.041 0.000 0.623 82 A CB -0.330 18.665 19.000 -0.008 0.000 0.818 82 A HN 0.118 nan 8.150 nan 0.000 0.443 83 E N 0.240 120.426 120.200 -0.023 0.000 2.106 83 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 83 E C 1.811 178.389 176.600 -0.036 0.000 0.984 83 E CA 1.038 57.435 56.400 -0.005 0.000 0.806 83 E CB -0.397 29.330 29.700 0.045 0.000 0.750 83 E HN 0.600 nan 8.360 nan 0.000 0.458 84 L N 0.292 121.455 121.223 -0.100 0.000 2.056 84 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 84 L C 2.505 179.318 176.870 -0.095 0.000 1.078 84 L CA 1.525 56.291 54.840 -0.124 0.000 0.749 84 L CB -0.533 41.372 42.059 -0.257 0.000 0.901 84 L HN 0.228 nan 8.230 nan 0.000 0.433 85 S N -0.689 114.953 115.700 -0.096 0.000 2.425 85 S HA -0.015 4.454 4.470 -0.001 0.000 0.225 85 S C 1.169 175.742 174.600 -0.047 0.000 1.024 85 S CA 0.099 58.256 58.200 -0.071 0.000 0.951 85 S CB 0.007 63.164 63.200 -0.070 0.000 0.796 85 S HN 0.328 nan 8.310 nan 0.000 0.498 86 R N 1.985 122.462 120.500 -0.039 0.000 2.547 86 R HA 0.419 4.759 4.340 -0.001 0.000 0.280 86 R C -3.175 173.115 176.300 -0.017 0.000 1.630 86 R CA -1.771 54.315 56.100 -0.025 0.000 1.470 86 R CB 1.271 31.560 30.300 -0.019 0.000 1.178 86 R HN 0.264 nan 8.270 nan 0.000 0.591 87 P HA -0.014 nan 4.420 nan 0.000 0.268 87 P C 0.683 177.982 177.300 -0.003 0.000 1.204 87 P CA 0.229 63.324 63.100 -0.008 0.000 0.768 87 P CB 1.016 32.709 31.700 -0.010 0.000 0.842 88 T N -1.578 112.978 114.554 0.004 0.000 3.040 88 T HA 0.261 4.611 4.350 -0.001 0.000 0.250 88 T C 0.774 175.479 174.700 0.008 0.000 1.058 88 T CA 0.553 62.657 62.100 0.006 0.000 0.988 88 T CB -1.318 67.556 68.868 0.010 0.000 0.993 88 T HN 0.606 nan 8.240 nan 0.000 0.519 92 A N -0.434 122.407 122.820 0.035 0.000 2.366 92 A HA 0.688 5.008 4.320 -0.001 0.000 0.249 92 A C 0.668 178.273 177.584 0.035 0.000 1.084 92 A CA 0.322 52.387 52.037 0.047 0.000 0.794 92 A CB 0.136 19.181 19.000 0.074 0.000 1.034 92 A HN 0.969 nan 8.150 nan 0.000 0.491 93 T N 1.841 116.419 114.554 0.039 0.000 2.817 93 T HA 0.493 4.843 4.350 -0.001 0.000 0.293 93 T C 0.552 175.279 174.700 0.045 0.000 0.964 93 T CA 0.378 62.497 62.100 0.032 0.000 1.085 93 T CB 0.493 69.377 68.868 0.027 0.000 0.921 93 T HN 0.904 nan 8.240 nan 0.000 0.502 94 T N 0.854 115.429 114.554 0.036 0.000 2.895 94 T HA 0.670 5.019 4.350 -0.001 0.000 0.283 94 T C -0.715 174.008 174.700 0.038 0.000 1.014 94 T CA -0.984 61.144 62.100 0.047 0.000 1.037 94 T CB 1.998 70.882 68.868 0.027 0.000 1.006 94 T HN 0.612 nan 8.240 nan 0.000 0.468 95 E N 1.008 121.238 120.200 0.050 0.000 2.256 95 E HA 0.485 4.835 4.350 -0.001 0.000 0.268 95 E C -1.114 175.513 176.600 0.045 0.000 0.877 95 E CA -0.944 55.479 56.400 0.038 0.000 0.757 95 E CB 1.791 31.512 29.700 0.035 0.000 1.183 95 E HN 0.742 nan 8.360 nan 0.000 0.418 96 R N 2.754 123.273 120.500 0.032 0.000 2.561 96 R HA 0.447 4.786 4.340 -0.001 0.000 0.297 96 R C -1.424 174.892 176.300 0.026 0.000 0.969 96 R CA -0.359 55.760 56.100 0.033 0.000 0.879 96 R CB 2.035 32.349 30.300 0.024 0.000 1.178 96 R HN 0.470 nan 8.270 nan 0.000 0.445 97 T N 2.672 117.243 114.554 0.028 0.000 2.823 97 T HA 0.586 4.936 4.350 -0.001 0.000 0.279 97 T C -0.381 174.332 174.700 0.021 0.000 0.998 97 T CA -0.326 61.787 62.100 0.021 0.000 0.994 97 T CB 1.608 70.488 68.868 0.020 0.000 0.960 97 T HN 0.742 nan 8.240 nan 0.000 0.448 98 Q N 0.000 119.810 119.800 0.016 0.000 2.315 98 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 98 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 98 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 98 Q HN 0.000 nan 8.270 nan 0.000 0.481