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 3pyo_1_X DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.633 174.600 0.056 0.000 1.055 8 S CA 0.000 58.227 58.200 0.045 0.000 1.107 8 S CB 0.000 63.215 63.200 0.024 0.000 0.593 9 G N -0.134 108.693 108.800 0.044 0.000 3.812 9 G HA2 0.145 4.105 3.960 0.000 0.000 0.149 9 G HA3 0.145 4.105 3.960 0.000 0.000 0.149 9 G C -0.810 174.109 174.900 0.033 0.000 1.225 9 G CA -0.469 44.657 45.100 0.045 0.000 0.812 9 G HN 0.438 nan 8.290 nan 0.000 0.753 10 K N 1.310 121.726 120.400 0.027 0.000 2.543 10 K HA 0.355 4.675 4.320 0.000 0.000 0.279 10 K C 0.468 177.089 176.600 0.036 0.000 1.001 10 K CA 0.648 56.948 56.287 0.021 0.000 1.088 10 K CB 0.362 32.875 32.500 0.021 0.000 0.863 10 K HN 0.127 nan 8.250 nan 0.000 0.488 11 R N 2.039 122.552 120.500 0.021 0.000 3.682 11 R HA 0.043 4.383 4.340 0.000 0.000 0.263 11 R C -2.220 174.056 176.300 -0.041 0.000 0.907 11 R CA -1.015 55.108 56.100 0.039 0.000 0.758 11 R CB -1.209 29.124 30.300 0.055 0.000 1.758 11 R HN 0.295 nan 8.270 nan 0.000 0.430 12 P HA -0.090 nan 4.420 nan 0.000 0.216 12 P C 1.480 178.600 177.300 -0.300 0.000 1.150 12 P CA 1.078 64.072 63.100 -0.175 0.000 0.843 12 P CB 0.034 31.620 31.700 -0.191 0.000 0.787 13 I N -0.238 120.144 120.570 -0.313 0.000 2.058 13 I HA -0.208 3.962 4.170 0.000 0.000 0.235 13 I C 0.335 176.308 176.117 -0.241 0.000 1.053 13 I CA 1.341 62.387 61.300 -0.424 0.000 1.313 13 I CB -0.711 37.226 38.000 -0.105 0.000 1.039 13 I HN -0.192 nan 8.210 nan 0.000 0.396 14 V N 0.836 120.686 119.914 -0.106 0.000 6.241 14 V HA -0.170 3.950 4.120 0.000 0.000 0.296 14 V C 0.093 176.170 176.094 -0.028 0.000 0.558 14 V CA 0.533 62.801 62.300 -0.054 0.000 0.647 14 V CB -3.039 28.747 31.823 -0.061 0.000 0.380 14 V HN 0.933 nan 8.190 nan 0.000 0.685 15 A N 2.638 125.458 122.820 -0.000 0.000 2.709 15 A HA 0.546 4.866 4.320 0.000 0.000 0.332 15 A C 0.318 177.924 177.584 0.036 0.000 1.241 15 A CA -0.513 51.539 52.037 0.024 0.000 0.782 15 A CB 0.292 19.320 19.000 0.047 0.000 1.109 15 A HN 0.591 nan 8.150 nan 0.000 0.472 16 N N 1.621 120.338 118.700 0.028 0.000 2.353 16 N HA 0.030 4.770 4.740 0.000 0.000 0.248 16 N C 0.444 175.980 175.510 0.042 0.000 1.240 16 N CA 0.690 53.762 53.050 0.037 0.000 0.862 16 N CB 0.688 39.190 38.487 0.024 0.000 1.086 16 N HN 0.711 nan 8.380 nan 0.000 0.453 17 S N 2.262 118.003 115.700 0.068 0.000 2.516 17 S HA 0.211 4.681 4.470 0.000 0.000 0.282 17 S C 0.510 175.097 174.600 -0.021 0.000 1.286 17 S CA -0.762 57.468 58.200 0.050 0.000 1.066 17 S CB 0.548 63.848 63.200 0.168 0.000 0.884 17 S HN 0.458 nan 8.310 nan 0.000 0.491 18 I N 0.340 120.875 120.570 -0.057 0.000 2.562 18 I HA 0.479 4.649 4.170 0.000 0.000 0.301 18 I C -0.569 175.484 176.117 -0.108 0.000 1.003 18 I CA -0.978 60.284 61.300 -0.062 0.000 1.127 18 I CB 1.370 39.349 38.000 -0.034 0.000 1.304 18 I HN 0.686 nan 8.210 nan 0.000 0.446 19 Q N 4.620 124.366 119.800 -0.089 0.000 2.230 19 Q HA 0.687 5.027 4.340 0.000 0.000 0.248 19 Q C -1.023 174.937 176.000 -0.065 0.000 0.915 19 Q CA -0.615 55.130 55.803 -0.097 0.000 0.900 19 Q CB 2.105 30.797 28.738 -0.076 0.000 1.229 19 Q HN 0.607 nan 8.270 nan 0.000 0.439 20 R N 0.118 120.579 120.500 -0.064 0.000 2.690 20 R HA 0.293 4.633 4.340 0.000 0.000 0.269 20 R C -1.359 174.919 176.300 -0.038 0.000 1.037 20 R CA -0.977 55.097 56.100 -0.043 0.000 0.877 20 R CB 1.193 31.470 30.300 -0.038 0.000 1.255 20 R HN 0.420 nan 8.270 nan 0.000 0.467 21 R N 0.248 120.732 120.500 -0.026 0.000 2.697 21 R HA 0.197 4.537 4.340 0.000 0.000 0.265 21 R C 0.172 176.460 176.300 -0.021 0.000 1.009 21 R CA 0.243 56.331 56.100 -0.021 0.000 1.099 21 R CB 0.159 30.450 30.300 -0.015 0.000 0.965 21 R HN 0.797 nan 8.270 nan 0.000 0.428 22 G N 2.653 111.443 108.800 -0.017 0.000 3.378 22 G HA2 0.256 4.216 3.960 0.000 0.000 0.332 22 G HA3 0.256 4.216 3.960 0.000 0.000 0.332 22 G C -0.471 174.423 174.900 -0.009 0.000 1.490 22 G CA -0.711 44.381 45.100 -0.013 0.000 1.068 22 G HN 0.467 nan 8.290 nan 0.000 0.492 23 K N 1.326 121.721 120.400 -0.007 0.000 2.234 23 K HA 0.739 5.059 4.320 0.000 0.000 0.277 23 K C -0.042 176.555 176.600 -0.004 0.000 1.038 23 K CA -0.608 55.676 56.287 -0.005 0.000 0.888 23 K CB 2.334 34.831 32.500 -0.005 0.000 1.091 23 K HN 0.236 nan 8.250 nan 0.000 0.467 24 A N 4.457 127.276 122.820 -0.002 0.000 2.320 24 A HA 0.261 4.581 4.320 0.000 0.000 0.287 24 A C -0.660 176.923 177.584 -0.001 0.000 1.181 24 A CA -0.640 51.397 52.037 -0.001 0.000 0.831 24 A CB 0.266 19.266 19.000 -0.000 0.000 1.102 24 A HN 0.816 nan 8.150 nan 0.000 0.513 25 K N 1.351 121.751 120.400 -0.001 0.000 2.203 25 K HA 0.568 4.888 4.320 0.000 0.000 0.251 25 K C -0.223 176.377 176.600 -0.000 0.000 0.944 25 K CA -0.707 55.580 56.287 -0.001 0.000 0.829 25 K CB 2.311 34.810 32.500 -0.001 0.000 1.125 25 K HN 0.776 nan 8.250 nan 0.000 0.430 26 R N 2.375 122.875 120.500 -0.000 0.000 2.480 26 R HA 0.233 4.573 4.340 0.000 0.000 0.306 26 R C -0.978 175.322 176.300 -0.000 0.000 0.958 26 R CA -0.281 55.819 56.100 -0.000 0.000 0.861 26 R CB 1.250 31.550 30.300 0.000 0.000 1.171 26 R HN 0.899 nan 8.270 nan 0.000 0.445 27 E N 3.081 123.281 120.200 -0.000 0.000 2.331 27 E HA 0.168 4.518 4.350 0.000 0.000 0.263 27 E C -1.095 175.504 176.600 -0.000 0.000 1.224 27 E CA -0.259 56.140 56.400 -0.000 0.000 0.898 27 E CB 0.343 30.043 29.700 -0.000 0.000 1.591 27 E HN 0.546 nan 8.360 nan 0.000 0.463 28 G N -1.046 107.754 108.800 -0.000 0.000 2.763 28 G HA2 0.463 4.423 3.960 0.000 0.000 0.205 28 G HA3 0.463 4.423 3.960 0.000 0.000 0.205 28 G C 0.948 175.848 174.900 -0.000 0.000 1.137 28 G CA 1.205 46.304 45.100 -0.000 0.000 0.839 28 G HN 1.388 nan 8.290 nan 0.000 0.596 29 G N -0.847 107.952 108.800 -0.000 0.000 2.792 29 G HA2 -0.230 3.730 3.960 0.000 0.000 0.201 29 G HA3 -0.230 3.730 3.960 0.000 0.000 0.201 29 G C 0.601 175.501 174.900 -0.001 0.000 1.322 29 G CA 0.308 45.408 45.100 -0.001 0.000 0.910 29 G HN 0.952 nan 8.290 nan 0.000 0.535 30 V N 2.056 121.970 119.914 -0.000 0.000 2.966 30 V HA 0.658 4.778 4.120 0.000 0.000 0.378 30 V C 1.317 177.411 176.094 -0.000 0.000 1.279 30 V CA 1.192 63.492 62.300 -0.000 0.000 1.439 30 V CB -0.227 31.595 31.823 -0.000 0.000 1.451 30 V HN 1.404 nan 8.190 nan 0.000 0.570 31 G N -0.303 108.497 108.800 -0.000 0.000 3.069 31 G HA2 0.280 4.240 3.960 0.000 0.000 0.170 31 G HA3 0.280 4.240 3.960 0.000 0.000 0.170 31 G C 0.089 174.989 174.900 -0.000 0.000 1.494 31 G CA 0.164 45.264 45.100 -0.000 0.000 0.737 31 G HN 0.299 nan 8.290 nan 0.000 0.992 32 K N -1.175 119.225 120.400 -0.000 0.000 4.013 32 K HA 0.363 4.683 4.320 0.000 0.000 0.473 32 K C -2.117 174.483 176.600 -0.001 0.000 1.041 32 K CA -0.613 55.674 56.287 -0.001 0.000 0.844 32 K CB 1.112 33.612 32.500 -0.000 0.000 1.583 32 K HN 0.069 nan 8.250 nan 0.000 0.617 33 K N 1.678 122.077 120.400 -0.001 0.000 2.579 33 K HA 0.185 4.505 4.320 0.000 0.000 0.283 33 K C -1.184 175.416 176.600 -0.001 0.000 1.069 33 K CA -0.164 56.123 56.287 -0.001 0.000 0.977 33 K CB 1.139 33.639 32.500 -0.001 0.000 1.334 33 K HN 0.765 nan 8.250 nan 0.000 0.462 34 T N -0.920 113.634 114.554 -0.001 0.000 2.768 34 T HA 0.768 5.118 4.350 0.000 0.000 0.268 34 T C 0.344 175.043 174.700 -0.001 0.000 0.969 34 T CA -0.090 62.009 62.100 -0.001 0.000 1.008 34 T CB 1.671 70.538 68.868 -0.001 0.000 1.371 34 T HN 0.550 nan 8.240 nan 0.000 0.587 35 T N -3.809 110.744 114.554 -0.001 0.000 2.587 35 T HA 0.784 5.134 4.350 0.000 0.000 0.282 35 T C -0.087 174.612 174.700 -0.001 0.000 1.018 35 T CA -0.568 61.531 62.100 -0.001 0.000 1.120 35 T CB 1.103 69.970 68.868 -0.002 0.000 1.538 35 T HN 1.884 nan 8.240 nan 0.000 0.480 36 G N 0.242 109.041 108.800 -0.002 0.000 1.787 36 G HA2 0.435 4.395 3.960 0.000 0.000 0.235 36 G HA3 0.435 4.395 3.960 0.000 0.000 0.235 36 G C -1.307 173.591 174.900 -0.002 0.000 1.736 36 G CA -0.847 44.252 45.100 -0.001 0.000 0.927 36 G HN 0.791 nan 8.290 nan 0.000 0.646 37 I N 1.536 122.105 120.570 -0.003 0.000 2.707 37 I HA 0.799 4.969 4.170 0.000 0.000 0.309 37 I C 0.577 176.691 176.117 -0.004 0.000 1.001 37 I CA -0.709 60.588 61.300 -0.004 0.000 1.129 37 I CB 2.240 40.237 38.000 -0.005 0.000 1.308 37 I HN 0.741 nan 8.210 nan 0.000 0.466 38 S N 3.591 119.287 115.700 -0.006 0.000 2.587 38 S HA 0.484 4.954 4.470 0.000 0.000 0.269 38 S C -1.317 173.277 174.600 -0.011 0.000 1.154 38 S CA -1.222 56.974 58.200 -0.007 0.000 0.824 38 S CB 1.795 64.993 63.200 -0.004 0.000 1.118 38 S HN 0.473 nan 8.310 nan 0.000 0.462 39 K N 0.715 121.108 120.400 -0.012 0.000 2.110 39 K HA 0.690 5.010 4.320 0.000 0.000 0.263 39 K C -0.300 176.285 176.600 -0.024 0.000 0.975 39 K CA -0.926 55.349 56.287 -0.019 0.000 0.895 39 K CB 1.018 33.508 32.500 -0.018 0.000 1.060 39 K HN 0.624 nan 8.250 nan 0.000 0.448 40 R N 2.114 122.590 120.500 -0.040 0.000 2.629 40 R HA 0.252 4.592 4.340 0.000 0.000 0.266 40 R C -1.810 174.427 176.300 -0.104 0.000 1.051 40 R CA -0.759 55.308 56.100 -0.055 0.000 0.895 40 R CB 1.852 32.127 30.300 -0.041 0.000 1.246 40 R HN 0.790 nan 8.270 nan 0.000 0.459 41 R N 2.807 123.206 120.500 -0.169 0.000 2.295 41 R HA 0.300 4.640 4.340 0.000 0.000 0.324 41 R C -0.887 175.114 176.300 -0.497 0.000 0.968 41 R CA -0.316 55.584 56.100 -0.333 0.000 0.837 41 R CB 1.174 31.230 30.300 -0.406 0.000 1.133 41 R HN 0.571 nan 8.270 nan 0.000 0.450 42 Q N 3.964 123.539 119.800 -0.375 0.000 2.349 42 Q HA 0.157 4.497 4.340 0.000 0.000 0.254 42 Q C -1.188 174.635 176.000 -0.294 0.000 0.980 42 Q CA -0.298 55.339 55.803 -0.276 0.000 0.924 42 Q CB 1.228 29.895 28.738 -0.119 0.000 1.209 42 Q HN 0.551 nan 8.270 nan 0.000 0.445 43 Y N 2.542 122.850 120.300 0.012 0.000 2.299 43 Y HA 0.281 4.831 4.550 0.000 0.000 0.326 43 Y C -1.674 174.237 175.900 0.018 0.000 1.164 43 Y CA -2.398 55.711 58.100 0.014 0.000 1.234 43 Y CB 0.506 38.974 38.460 0.014 0.000 1.219 43 Y HN 0.487 nan 8.280 nan 0.000 0.497 44 P HA 0.039 nan 4.420 nan 0.000 0.281 44 P C -0.682 176.682 177.300 0.107 0.000 1.286 44 P CA -0.449 62.721 63.100 0.117 0.000 0.772 44 P CB 0.333 32.094 31.700 0.102 0.000 0.862 45 N N 4.271 123.022 118.700 0.086 0.000 2.394 45 N HA 0.030 4.770 4.740 0.000 0.000 0.282 45 N C -0.448 175.100 175.510 0.064 0.000 1.351 45 N CA -0.122 52.968 53.050 0.067 0.000 0.936 45 N CB -0.089 38.429 38.487 0.052 0.000 1.274 45 N HN 0.412 nan 8.380 nan 0.000 0.489 46 L N 1.043 122.301 121.223 0.057 0.000 2.408 46 L HA 0.583 4.923 4.340 0.000 0.000 0.268 46 L C -1.351 175.547 176.870 0.047 0.000 0.986 46 L CA -1.023 53.851 54.840 0.058 0.000 0.820 46 L CB 2.099 44.195 42.059 0.061 0.000 1.303 46 L HN 0.332 nan 8.230 nan 0.000 0.411 47 Q N 2.165 121.999 119.800 0.055 0.000 2.445 47 Q HA 0.536 4.876 4.340 0.000 0.000 0.281 47 Q C -1.250 174.788 176.000 0.064 0.000 1.101 47 Q CA -0.857 54.978 55.803 0.052 0.000 0.833 47 Q CB 2.568 31.338 28.738 0.054 0.000 1.416 47 Q HN 0.641 nan 8.270 nan 0.000 0.451 48 K N 0.482 120.917 120.400 0.057 0.000 2.174 48 K HA 0.499 4.819 4.320 0.000 0.000 0.275 48 K C -0.696 175.956 176.600 0.086 0.000 1.015 48 K CA -0.454 55.872 56.287 0.066 0.000 0.933 48 K CB 1.035 33.559 32.500 0.040 0.000 1.025 48 K HN 0.177 nan 8.250 nan 0.000 0.463 49 V N 4.197 124.182 119.914 0.118 0.000 2.385 49 V HA 0.231 4.351 4.120 0.000 0.000 0.277 49 V C -0.301 175.867 176.094 0.122 0.000 1.012 49 V CA -0.790 61.587 62.300 0.128 0.000 0.832 49 V CB 0.996 32.895 31.823 0.127 0.000 1.028 49 V HN 0.682 nan 8.190 nan 0.000 0.436 50 R N 2.359 122.906 120.500 0.080 0.000 2.490 50 R HA 0.796 5.136 4.340 0.000 0.000 0.278 50 R C -0.756 175.574 176.300 0.049 0.000 1.069 50 R CA -0.337 55.791 56.100 0.048 0.000 1.080 50 R CB 2.017 32.337 30.300 0.033 0.000 1.030 50 R HN 0.444 nan 8.270 nan 0.000 0.491 51 V N 2.662 122.593 119.914 0.028 0.000 3.077 51 V HA 0.249 4.369 4.120 0.000 0.000 0.299 51 V C 0.014 176.120 176.094 0.022 0.000 1.276 51 V CA -0.819 61.493 62.300 0.019 0.000 0.993 51 V CB 2.125 33.913 31.823 -0.057 0.000 1.076 51 V HN 0.748 nan 8.190 nan 0.000 0.434 52 R N 2.512 123.033 120.500 0.034 0.000 2.078 52 R HA 0.210 4.550 4.340 0.000 0.000 0.224 52 R C 0.493 176.805 176.300 0.020 0.000 1.149 52 R CA 1.513 57.629 56.100 0.027 0.000 0.916 52 R CB -0.838 29.484 30.300 0.037 0.000 0.821 52 R HN 1.198 nan 8.270 nan 0.000 0.434 53 V N 1.597 121.528 119.914 0.028 0.000 3.677 53 V HA -0.187 3.933 4.120 0.000 0.000 0.479 53 V C 0.909 177.014 176.094 0.018 0.000 0.682 53 V CA 0.584 62.900 62.300 0.026 0.000 1.977 53 V CB -1.942 29.901 31.823 0.032 0.000 2.402 53 V HN 0.947 nan 8.190 nan 0.000 0.501 54 A N 2.645 125.476 122.820 0.019 0.000 5.684 54 A HA 0.034 4.354 4.320 0.000 0.000 0.306 54 A C 1.372 178.962 177.584 0.009 0.000 1.885 54 A CA 1.705 53.750 52.037 0.013 0.000 0.721 54 A CB -1.455 17.551 19.000 0.010 0.000 1.295 54 A HN 2.718 nan 8.150 nan 0.000 0.386 55 G N -2.369 106.434 108.800 0.005 0.000 2.651 55 G HA2 0.535 4.495 3.960 0.000 0.000 0.260 55 G HA3 0.535 4.495 3.960 0.000 0.000 0.260 55 G C 0.120 175.018 174.900 -0.003 0.000 1.216 55 G CA 0.947 46.048 45.100 0.001 0.000 0.913 55 G HN 1.617 nan 8.290 nan 0.000 0.535 56 Q N -1.399 118.398 119.800 -0.006 0.000 0.503 56 Q HA -0.154 4.186 4.340 0.000 0.000 0.219 56 Q C -0.261 175.731 176.000 -0.012 0.000 1.105 56 Q CA 1.200 56.995 55.803 -0.012 0.000 0.198 56 Q CB -0.627 28.098 28.738 -0.020 0.000 5.618 56 Q HN 0.837 nan 8.270 nan 0.000 0.294 57 E N -0.167 120.021 120.200 -0.021 0.000 2.390 57 E HA 0.875 5.225 4.350 0.000 0.000 0.249 57 E C -0.195 176.373 176.600 -0.054 0.000 0.981 57 E CA -0.932 55.454 56.400 -0.024 0.000 0.860 57 E CB 1.736 31.425 29.700 -0.019 0.000 1.278 57 E HN 0.473 nan 8.360 nan 0.000 0.416 58 I N 0.991 121.517 120.570 -0.072 0.000 2.750 58 I HA 0.107 4.277 4.170 0.000 0.000 0.284 58 I C -0.954 175.038 176.117 -0.208 0.000 1.498 58 I CA -0.171 61.033 61.300 -0.160 0.000 1.078 58 I CB 1.517 39.411 38.000 -0.178 0.000 1.423 58 I HN 0.727 nan 8.210 nan 0.000 0.423 59 T N 3.268 117.656 114.554 -0.276 0.000 2.884 59 T HA 0.704 5.054 4.350 0.000 0.000 0.277 59 T C -0.746 173.689 174.700 -0.441 0.000 0.976 59 T CA -0.273 61.702 62.100 -0.208 0.000 0.956 59 T CB 1.458 70.261 68.868 -0.109 0.000 1.113 59 T HN 0.378 nan 8.240 nan 0.000 0.554 60 F N 0.066 119.996 119.950 -0.034 0.000 3.152 60 F HA 0.379 4.906 4.527 0.000 0.000 0.367 60 F C 0.197 175.987 175.800 -0.016 0.000 1.272 60 F CA -1.076 56.904 58.000 -0.032 0.000 1.172 60 F CB 1.701 40.672 39.000 -0.048 0.000 1.552 60 F HN 0.527 nan 8.300 nan 0.000 0.616 61 R N 3.042 123.628 120.500 0.143 0.000 4.045 61 R HA 0.296 4.636 4.340 0.000 0.000 0.174 61 R C -1.061 175.305 176.300 0.111 0.000 1.805 61 R CA 0.175 56.332 56.100 0.094 0.000 1.368 61 R CB -0.427 29.902 30.300 0.049 0.000 1.362 61 R HN 0.416 nan 8.270 nan 0.000 0.777 62 V N 1.577 121.566 119.914 0.124 0.000 2.834 62 V HA 0.711 4.831 4.120 0.000 0.000 0.313 62 V C 0.090 176.232 176.094 0.079 0.000 1.060 62 V CA -0.554 61.800 62.300 0.091 0.000 0.989 62 V CB 1.597 33.455 31.823 0.057 0.000 1.041 62 V HN 0.741 nan 8.190 nan 0.000 0.459 63 A N 3.910 126.781 122.820 0.085 0.000 2.448 63 A HA 0.551 4.871 4.320 0.000 0.000 0.239 63 A C 1.427 179.068 177.584 0.095 0.000 1.080 63 A CA 0.526 52.624 52.037 0.102 0.000 0.779 63 A CB 0.227 19.319 19.000 0.153 0.000 1.026 63 A HN 1.699 nan 8.150 nan 0.000 0.499 64 A N 0.909 123.773 122.820 0.074 0.000 1.969 64 A HA 0.003 4.323 4.320 0.000 0.000 0.218 64 A C 2.456 180.059 177.584 0.031 0.000 1.169 64 A CA 2.068 54.136 52.037 0.052 0.000 0.635 64 A CB -0.973 18.050 19.000 0.039 0.000 0.810 64 A HN 1.381 nan 8.150 nan 0.000 0.445 65 S N 0.041 115.755 115.700 0.024 0.000 2.354 65 S HA -0.218 4.252 4.470 0.000 0.000 0.219 65 S C 1.463 175.971 174.600 -0.152 0.000 1.035 65 S CA 1.371 59.520 58.200 -0.085 0.000 1.037 65 S CB -0.697 62.431 63.200 -0.119 0.000 0.956 65 S HN 0.702 nan 8.310 nan 0.000 0.428 66 H N 0.928 119.998 119.070 0.001 0.000 2.708 66 H HA 0.291 4.847 4.556 0.000 0.000 0.309 66 H C 1.464 176.781 175.328 -0.018 0.000 1.084 66 H CA 0.152 56.192 56.048 -0.013 0.000 1.165 66 H CB -0.290 29.455 29.762 -0.029 0.000 1.388 66 H HN 0.434 nan 8.280 nan 0.000 0.553 67 I N 1.833 122.448 120.570 0.075 0.000 2.179 67 I HA -0.173 3.997 4.170 0.000 0.000 0.242 67 I C -0.169 176.026 176.117 0.131 0.000 1.088 67 I CA 0.925 62.278 61.300 0.089 0.000 1.357 67 I CB -1.149 36.911 38.000 0.100 0.000 1.051 67 I HN 0.236 nan 8.210 nan 0.000 0.409 68 P HA -0.217 nan 4.420 nan 0.000 0.215 68 P C 1.407 178.768 177.300 0.101 0.000 1.153 68 P CA 1.541 64.717 63.100 0.127 0.000 0.853 68 P CB -0.097 31.630 31.700 0.044 0.000 0.788 69 K N 0.235 120.669 120.400 0.056 0.000 2.228 69 K HA -0.121 4.199 4.320 0.000 0.000 0.205 69 K C 1.955 178.521 176.600 -0.058 0.000 1.045 69 K CA 1.059 57.361 56.287 0.025 0.000 0.931 69 K CB -1.272 31.272 32.500 0.072 0.000 0.727 69 K HN -0.041 nan 8.250 nan 0.000 0.458 70 V N -0.402 119.441 119.914 -0.118 0.000 2.283 70 V HA -0.227 3.893 4.120 0.000 0.000 0.243 70 V C 1.702 177.652 176.094 -0.239 0.000 1.039 70 V CA 1.788 63.892 62.300 -0.327 0.000 1.016 70 V CB -0.541 30.978 31.823 -0.506 0.000 0.650 70 V HN 0.263 nan 8.190 nan 0.000 0.449 71 Y N 0.191 120.447 120.300 -0.073 0.000 2.224 71 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 71 Y C 2.719 178.603 175.900 -0.026 0.000 1.146 71 Y CA 1.835 59.916 58.100 -0.032 0.000 1.182 71 Y CB -0.163 38.287 38.460 -0.017 0.000 0.983 71 Y HN 0.234 nan 8.280 nan 0.000 0.524 72 E N 0.791 121.057 120.200 0.110 0.000 2.153 72 E HA -0.222 4.128 4.350 0.000 0.000 0.194 72 E C 2.096 178.708 176.600 0.019 0.000 0.988 72 E CA 1.103 57.537 56.400 0.056 0.000 0.811 72 E CB -0.280 29.443 29.700 0.038 0.000 0.746 72 E HN 0.579 nan 8.360 nan 0.000 0.466 73 L N 0.057 121.267 121.223 -0.021 0.000 2.313 73 L HA -0.036 4.304 4.340 0.000 0.000 0.214 73 L C 2.042 178.898 176.870 -0.023 0.000 1.119 73 L CA 0.451 55.268 54.840 -0.038 0.000 0.809 73 L CB 0.144 42.150 42.059 -0.088 0.000 0.933 73 L HN -0.108 nan 8.230 nan 0.000 0.449 74 V N 0.085 119.983 119.914 -0.026 0.000 2.759 74 V HA -0.181 3.939 4.120 0.000 0.000 0.256 74 V C 2.420 178.530 176.094 0.027 0.000 1.080 74 V CA 1.610 63.911 62.300 0.001 0.000 1.101 74 V CB -0.378 31.439 31.823 -0.010 0.000 0.698 74 V HN 0.464 nan 8.190 nan 0.000 0.477 75 E N 0.538 120.758 120.200 0.033 0.000 2.051 75 E HA -0.111 4.239 4.350 0.000 0.000 0.189 75 E C 2.421 179.035 176.600 0.023 0.000 0.979 75 E CA 0.826 57.246 56.400 0.034 0.000 0.803 75 E CB -0.131 29.591 29.700 0.037 0.000 0.761 75 E HN 0.330 nan 8.360 nan 0.000 0.451 76 R N 0.231 120.741 120.500 0.017 0.000 2.170 76 R HA -0.085 4.255 4.340 0.000 0.000 0.242 76 R C 2.067 178.376 176.300 0.014 0.000 1.145 76 R CA 1.153 57.261 56.100 0.013 0.000 0.984 76 R CB -0.815 29.490 30.300 0.008 0.000 0.869 76 R HN 0.213 nan 8.270 nan 0.000 0.455 77 A N 1.428 124.258 122.820 0.017 0.000 2.066 77 A HA -0.076 4.244 4.320 0.000 0.000 0.218 77 A C 1.891 179.487 177.584 0.019 0.000 1.157 77 A CA 0.824 52.872 52.037 0.020 0.000 0.670 77 A CB -0.101 18.914 19.000 0.026 0.000 0.804 77 A HN 0.029 nan 8.150 nan 0.000 0.453 78 K N -0.099 120.313 120.400 0.020 0.000 2.103 78 K HA -0.124 4.196 4.320 0.000 0.000 0.207 78 K C 1.715 178.323 176.600 0.015 0.000 1.048 78 K CA 1.316 57.613 56.287 0.018 0.000 0.930 78 K CB -0.945 31.567 32.500 0.020 0.000 0.716 78 K HN 0.430 nan 8.250 nan 0.000 0.444 79 G N 1.012 109.820 108.800 0.013 0.000 3.234 79 G HA2 0.146 4.106 3.960 0.000 0.000 0.221 79 G HA3 0.146 4.106 3.960 0.000 0.000 0.221 79 G C 0.253 175.159 174.900 0.010 0.000 1.229 79 G CA -0.083 45.023 45.100 0.011 0.000 0.909 79 G HN 0.038 nan 8.290 nan 0.000 0.510 80 L N -0.745 120.484 121.223 0.011 0.000 2.341 80 L HA 0.546 4.886 4.340 0.000 0.000 0.267 80 L C 0.038 176.914 176.870 0.010 0.000 1.009 80 L CA -1.195 53.651 54.840 0.010 0.000 0.819 80 L CB 2.616 44.682 42.059 0.012 0.000 1.323 80 L HN -0.040 nan 8.230 nan 0.000 0.425 81 R N 2.731 123.236 120.500 0.008 0.000 2.229 81 R HA 0.696 5.036 4.340 0.000 0.000 0.332 81 R C -1.876 174.427 176.300 0.006 0.000 0.989 81 R CA -0.450 55.654 56.100 0.007 0.000 0.842 81 R CB 0.503 30.806 30.300 0.005 0.000 1.119 81 R HN 0.438 nan 8.270 nan 0.000 0.456 82 L N 1.837 123.064 121.223 0.006 0.000 2.506 82 L HA 0.653 4.993 4.340 0.000 0.000 0.257 82 L C -0.637 176.235 176.870 0.003 0.000 0.964 82 L CA -0.810 54.032 54.840 0.004 0.000 0.836 82 L CB 1.970 44.033 42.059 0.006 0.000 1.384 82 L HN 0.760 nan 8.230 nan 0.000 0.410 83 E N 0.352 120.553 120.200 0.001 0.000 2.395 83 E HA 0.513 4.863 4.350 0.000 0.000 0.273 83 E C -0.940 175.659 176.600 -0.003 0.000 1.206 83 E CA -0.389 56.011 56.400 -0.001 0.000 0.899 83 E CB 1.602 31.302 29.700 0.001 0.000 1.405 83 E HN 1.429 nan 8.360 nan 0.000 0.418 84 G N 2.028 110.826 108.800 -0.003 0.000 2.684 84 G HA2 -0.176 3.784 3.960 0.000 0.000 0.229 84 G HA3 -0.176 3.784 3.960 0.000 0.000 0.229 84 G C 0.080 174.975 174.900 -0.007 0.000 0.927 84 G CA 0.242 45.339 45.100 -0.005 0.000 1.147 84 G HN 0.873 nan 8.290 nan 0.000 0.402 85 L N -0.078 121.140 121.223 -0.009 0.000 3.443 85 L HA -0.211 4.129 4.340 0.000 0.000 0.564 85 L C 0.786 177.648 176.870 -0.014 0.000 1.010 85 L CA 1.137 55.970 54.840 -0.012 0.000 1.131 85 L CB -1.112 40.941 42.059 -0.011 0.000 1.030 85 L HN 0.743 nan 8.230 nan 0.000 0.641 86 S N 1.335 117.024 115.700 -0.017 0.000 2.694 86 S HA 0.221 4.691 4.470 0.000 0.000 0.232 86 S C -1.253 173.329 174.600 -0.030 0.000 1.017 86 S CA -0.521 57.667 58.200 -0.020 0.000 1.139 86 S CB 0.956 64.147 63.200 -0.014 0.000 1.247 86 S HN 0.477 nan 8.310 nan 0.000 0.452 87 P HA -0.202 nan 4.420 nan 0.000 0.208 87 P C 1.515 178.773 177.300 -0.069 0.000 1.189 87 P CA 1.310 64.378 63.100 -0.053 0.000 0.931 87 P CB 0.209 31.879 31.700 -0.050 0.000 0.783 88 K N 0.331 120.694 120.400 -0.062 0.000 2.025 88 K HA -0.154 4.166 4.320 0.000 0.000 0.207 88 K C 2.223 178.793 176.600 -0.050 0.000 1.049 88 K CA 1.632 57.879 56.287 -0.067 0.000 0.933 88 K CB -0.286 32.183 32.500 -0.051 0.000 0.714 88 K HN 0.123 nan 8.250 nan 0.000 0.438 89 E N 0.985 121.165 120.200 -0.034 0.000 2.147 89 E HA -0.237 4.113 4.350 0.000 0.000 0.199 89 E C 2.064 178.654 176.600 -0.016 0.000 1.005 89 E CA 1.107 57.495 56.400 -0.021 0.000 0.810 89 E CB -0.311 29.379 29.700 -0.016 0.000 0.736 89 E HN 0.259 nan 8.360 nan 0.000 0.460 90 I N 2.004 122.561 120.570 -0.022 0.000 2.118 90 I HA -0.290 3.880 4.170 0.000 0.000 0.241 90 I C 2.323 178.441 176.117 0.002 0.000 1.070 90 I CA 1.608 62.901 61.300 -0.011 0.000 1.327 90 I CB -0.915 37.073 38.000 -0.020 0.000 1.034 90 I HN 0.143 nan 8.210 nan 0.000 0.405 91 K N 0.313 120.698 120.400 -0.026 0.000 2.059 91 K HA -0.291 4.029 4.320 0.000 0.000 0.212 91 K C 2.124 178.749 176.600 0.040 0.000 1.050 91 K CA 1.996 58.285 56.287 0.002 0.000 0.927 91 K CB -0.232 32.220 32.500 -0.080 0.000 0.714 91 K HN 0.073 nan 8.250 nan 0.000 0.447 92 K N 1.510 121.918 120.400 0.013 0.000 1.991 92 K HA -0.151 4.169 4.320 0.000 0.000 0.212 92 K C 1.814 178.427 176.600 0.022 0.000 1.049 92 K CA 1.665 57.962 56.287 0.017 0.000 0.932 92 K CB -0.157 32.345 32.500 0.004 0.000 0.717 92 K HN 0.043 nan 8.250 nan 0.000 0.441 93 E N 0.089 120.299 120.200 0.016 0.000 2.401 93 E HA -0.129 4.221 4.350 0.000 0.000 0.199 93 E C 0.130 176.746 176.600 0.026 0.000 1.023 93 E CA 0.279 56.689 56.400 0.017 0.000 0.859 93 E CB -0.137 29.569 29.700 0.011 0.000 0.780 93 E HN 0.118 nan 8.360 nan 0.000 0.523 94 L N 2.468 123.717 121.223 0.043 0.000 2.437 94 L HA 0.068 4.408 4.340 0.000 0.000 0.243 94 L C 0.327 177.230 176.870 0.054 0.000 1.346 94 L CA 0.194 55.071 54.840 0.063 0.000 1.233 94 L CB -1.221 40.910 42.059 0.119 0.000 1.436 94 L HN 0.043 nan 8.230 nan 0.000 0.416 95 L N 0.000 121.241 121.223 0.030 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.851 54.840 0.018 0.000 0.813 95 L CB 0.000 42.062 42.059 0.006 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502