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 3e1b_1_P DATA FIRST_RESID 1 DATA SEQUENCE AHKKAGGSTR NGRDSEAKRL GVKRFGGESV LAGSIIVRQR GTKFHAGANV DATA SEQUENCE GCGRDHTLFA KADGKVKFEV KGPKNRKFIS IEAE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 H N 0.822 119.892 119.070 -0.000 0.000 2.502 2 H HA 0.242 4.798 4.556 -0.000 0.000 0.283 2 H C 0.287 175.615 175.328 -0.000 0.000 1.015 2 H CA 1.753 57.800 56.048 -0.000 0.000 1.298 2 H CB 0.300 30.062 29.762 -0.000 0.000 1.411 2 H HN 0.598 nan 8.280 nan 0.000 0.556 3 K N -0.169 120.304 120.400 0.121 0.000 2.509 3 K HA 0.270 4.590 4.320 0.000 0.000 0.266 3 K C -0.824 175.797 176.600 0.035 0.000 0.987 3 K CA -1.017 55.297 56.287 0.046 0.000 0.868 3 K CB 2.810 35.307 32.500 -0.005 0.000 1.421 3 K HN -0.086 nan 8.250 nan 0.000 0.444 4 K N 0.519 120.931 120.400 0.020 0.000 5.317 4 K HA -0.153 4.167 4.320 0.000 0.000 0.733 4 K C -0.497 176.113 176.600 0.016 0.000 1.375 4 K CA 0.438 56.734 56.287 0.014 0.000 1.538 4 K CB -0.939 31.568 32.500 0.012 0.000 2.164 4 K HN 0.883 nan 8.250 nan 0.000 0.332 5 A N 2.228 125.056 122.820 0.014 0.000 2.220 5 A HA 0.406 4.726 4.320 0.000 0.000 0.211 5 A C 1.466 179.054 177.584 0.007 0.000 1.176 5 A CA 1.526 53.569 52.037 0.011 0.000 0.834 5 A CB 0.260 19.268 19.000 0.012 0.000 0.868 5 A HN 1.649 nan 8.150 nan 0.000 0.488 6 G N -2.089 106.714 108.800 0.005 0.000 2.157 6 G HA2 -0.151 3.809 3.960 0.000 0.000 0.248 6 G HA3 -0.151 3.809 3.960 0.000 0.000 0.248 6 G C 1.076 175.977 174.900 0.002 0.000 0.979 6 G CA 0.610 45.711 45.100 0.003 0.000 0.650 6 G HN 1.274 nan 8.290 nan 0.000 0.529 7 G N -1.171 107.630 108.800 0.002 0.000 2.656 7 G HA2 0.517 4.478 3.960 0.000 0.000 0.211 7 G HA3 0.517 4.478 3.960 0.000 0.000 0.211 7 G C 0.475 175.376 174.900 0.001 0.000 1.137 7 G CA 1.522 46.623 45.100 0.002 0.000 0.802 7 G HN 1.321 nan 8.290 nan 0.000 0.527 8 S N -1.893 113.807 115.700 0.000 0.000 2.588 8 S HA 0.410 4.880 4.470 0.000 0.000 0.269 8 S C 0.928 175.526 174.600 -0.003 0.000 1.157 8 S CA 1.021 59.220 58.200 -0.001 0.000 0.824 8 S CB 0.947 64.146 63.200 -0.001 0.000 1.126 8 S HN 1.163 nan 8.310 nan 0.000 0.464 9 T N 0.691 115.242 114.554 -0.004 0.000 8.770 9 T HA -0.330 4.020 4.350 0.000 0.000 0.401 9 T C 0.648 175.344 174.700 -0.006 0.000 1.559 9 T CA 2.359 64.456 62.100 -0.005 0.000 2.503 9 T CB -1.594 67.270 68.868 -0.007 0.000 2.958 9 T HN 1.015 nan 8.240 nan 0.000 1.276 10 R N 3.161 123.657 120.500 -0.005 0.000 2.487 10 R HA 0.069 4.409 4.340 0.000 0.000 0.211 10 R C 1.539 177.836 176.300 -0.005 0.000 1.354 10 R CA 0.821 56.918 56.100 -0.005 0.000 1.276 10 R CB -1.974 28.324 30.300 -0.004 0.000 0.935 10 R HN 0.822 nan 8.270 nan 0.000 0.483 11 N N 0.940 119.637 118.700 -0.005 0.000 2.228 11 N HA -0.234 4.506 4.740 0.000 0.000 0.199 11 N C 0.793 176.299 175.510 -0.006 0.000 0.985 11 N CA 1.762 54.808 53.050 -0.005 0.000 0.909 11 N CB -0.636 37.848 38.487 -0.005 0.000 1.020 11 N HN 0.626 nan 8.380 nan 0.000 0.472 12 G N 0.012 108.808 108.800 -0.006 0.000 2.797 12 G HA2 -0.179 3.781 3.960 0.000 0.000 0.192 12 G HA3 -0.179 3.781 3.960 0.000 0.000 0.192 12 G C -0.634 174.262 174.900 -0.007 0.000 1.101 12 G CA -0.332 44.764 45.100 -0.007 0.000 0.930 12 G HN 0.473 nan 8.290 nan 0.000 0.512 13 R N 0.523 121.020 120.500 -0.007 0.000 2.538 13 R HA 0.330 4.671 4.340 0.000 0.000 0.282 13 R C 0.574 176.870 176.300 -0.007 0.000 1.009 13 R CA 1.120 57.217 56.100 -0.006 0.000 1.063 13 R CB 0.337 30.634 30.300 -0.006 0.000 0.945 13 R HN 0.655 nan 8.270 nan 0.000 0.414 14 D N -0.001 120.395 120.400 -0.007 0.000 2.592 14 D HA 0.347 4.987 4.640 0.000 0.000 0.259 14 D C 0.245 176.541 176.300 -0.007 0.000 1.144 14 D CA -0.708 53.287 54.000 -0.009 0.000 1.080 14 D CB 1.107 41.900 40.800 -0.011 0.000 1.225 14 D HN 0.350 nan 8.370 nan 0.000 0.619 15 S N -1.964 113.731 115.700 -0.007 0.000 2.874 15 S HA 0.111 4.581 4.470 0.000 0.000 0.271 15 S C 0.766 175.365 174.600 -0.003 0.000 1.061 15 S CA -0.400 57.797 58.200 -0.004 0.000 1.029 15 S CB 0.034 63.232 63.200 -0.004 0.000 0.925 15 S HN 0.477 nan 8.310 nan 0.000 0.459 16 E N 1.194 121.390 120.200 -0.006 0.000 2.541 16 E HA 0.459 4.809 4.350 0.000 0.000 0.219 16 E C 1.649 178.243 176.600 -0.009 0.000 0.922 16 E CA 0.472 56.869 56.400 -0.005 0.000 1.095 16 E CB 0.572 30.270 29.700 -0.005 0.000 1.112 16 E HN 0.534 nan 8.360 nan 0.000 0.516 17 A N 2.533 125.343 122.820 -0.016 0.000 2.125 17 A HA -0.165 4.155 4.320 0.000 0.000 0.219 17 A C 1.172 178.750 177.584 -0.010 0.000 1.156 17 A CA 0.599 52.623 52.037 -0.022 0.000 0.671 17 A CB -0.773 18.212 19.000 -0.025 0.000 0.794 17 A HN 0.209 nan 8.150 nan 0.000 0.459 18 K N -0.479 119.920 120.400 -0.002 0.000 2.580 18 K HA -0.063 4.258 4.320 0.000 0.000 0.278 18 K C 0.754 177.364 176.600 0.017 0.000 0.960 18 K CA 0.442 56.733 56.287 0.007 0.000 0.988 18 K CB 0.419 32.925 32.500 0.009 0.000 0.887 18 K HN 0.291 nan 8.250 nan 0.000 0.509 19 R N 1.964 122.477 120.500 0.023 0.000 2.115 19 R HA -0.113 4.227 4.340 0.000 0.000 0.226 19 R C 1.021 177.355 176.300 0.055 0.000 1.100 19 R CA 1.679 57.801 56.100 0.036 0.000 0.980 19 R CB -0.317 30.002 30.300 0.033 0.000 0.875 19 R HN 0.930 nan 8.270 nan 0.000 0.445 20 L N -2.644 118.610 121.223 0.051 0.000 3.419 20 L HA -0.339 4.002 4.340 0.000 0.000 0.211 20 L C 0.916 177.841 176.870 0.090 0.000 4.425 20 L CA 1.679 56.556 54.840 0.061 0.000 0.584 20 L CB -1.834 40.259 42.059 0.057 0.000 3.534 20 L HN 0.526 nan 8.230 nan 0.000 0.751 21 G N -2.688 106.190 108.800 0.131 0.000 2.766 21 G HA2 0.599 4.559 3.960 0.000 0.000 0.288 21 G HA3 0.599 4.559 3.960 0.000 0.000 0.288 21 G C -0.170 174.826 174.900 0.161 0.000 1.408 21 G CA 0.003 45.215 45.100 0.187 0.000 0.852 21 G HN -0.077 nan 8.290 nan 0.000 0.487 22 V N -0.659 119.319 119.914 0.106 0.000 3.671 22 V HA 0.424 4.545 4.120 0.000 0.000 0.202 22 V C 1.668 177.756 176.094 -0.010 0.000 1.188 22 V CA 1.279 63.591 62.300 0.019 0.000 1.325 22 V CB 0.611 32.412 31.823 -0.036 0.000 1.470 22 V HN 0.732 nan 8.190 nan 0.000 0.520 23 K N -1.025 119.268 120.400 -0.178 0.000 2.735 23 K HA 0.229 4.549 4.320 0.000 0.000 0.197 23 K C 0.729 177.054 176.600 -0.457 0.000 1.468 23 K CA -0.368 55.829 56.287 -0.150 0.000 1.109 23 K CB 0.896 33.368 32.500 -0.048 0.000 1.732 23 K HN 0.013 nan 8.250 nan 0.000 0.541 24 R N 1.547 121.631 120.500 -0.695 0.000 2.216 24 R HA 0.288 4.628 4.340 0.000 0.000 0.332 24 R C -1.070 174.615 176.300 -1.025 0.000 1.056 24 R CA 0.074 55.784 56.100 -0.650 0.000 0.901 24 R CB -0.262 29.719 30.300 -0.532 0.000 1.039 24 R HN 0.027 nan 8.270 nan 0.000 0.456 25 F N -0.220 119.788 119.950 0.098 0.000 3.064 25 F HA 0.595 5.122 4.527 0.000 0.000 0.353 25 F C 1.280 177.153 175.800 0.122 0.000 1.393 25 F CA -0.452 57.604 58.000 0.094 0.000 1.080 25 F CB 0.728 39.797 39.000 0.115 0.000 1.619 25 F HN 0.478 nan 8.300 nan 0.000 0.465 26 G N -0.511 108.487 108.800 0.331 0.000 2.223 26 G HA2 0.452 4.412 3.960 0.000 0.000 0.200 26 G HA3 0.452 4.412 3.960 0.000 0.000 0.200 26 G C -0.241 174.740 174.900 0.135 0.000 1.061 26 G CA -0.001 45.228 45.100 0.215 0.000 0.790 26 G HN 1.555 nan 8.290 nan 0.000 0.498 27 G N -0.289 108.588 108.800 0.128 0.000 2.226 27 G HA2 0.571 4.531 3.960 0.000 0.000 0.257 27 G HA3 0.571 4.531 3.960 0.000 0.000 0.257 27 G C -0.092 174.853 174.900 0.075 0.000 1.732 27 G CA 0.346 45.493 45.100 0.079 0.000 0.914 27 G HN 0.975 nan 8.290 nan 0.000 0.742 28 E N -0.927 119.301 120.200 0.046 0.000 6.948 28 E HA -0.166 4.184 4.350 0.000 0.000 0.167 28 E C 0.731 177.344 176.600 0.022 0.000 1.490 28 E CA 1.589 58.007 56.400 0.029 0.000 2.589 28 E CB -1.163 28.554 29.700 0.029 0.000 1.795 28 E HN 1.864 nan 8.360 nan 0.000 0.425 29 S N -2.141 113.554 115.700 -0.009 0.000 2.671 29 S HA 0.814 5.285 4.470 0.000 0.000 0.277 29 S C -0.533 174.022 174.600 -0.076 0.000 1.165 29 S CA -0.619 57.541 58.200 -0.067 0.000 0.822 29 S CB 2.147 65.288 63.200 -0.099 0.000 1.150 29 S HN 0.417 nan 8.310 nan 0.000 0.479 30 V N 0.677 120.494 119.914 -0.162 0.000 3.040 30 V HA 0.442 4.562 4.120 0.000 0.000 0.312 30 V C -0.525 175.484 176.094 -0.142 0.000 1.115 30 V CA -1.028 61.194 62.300 -0.131 0.000 0.998 30 V CB 1.859 33.601 31.823 -0.135 0.000 1.042 30 V HN 0.895 nan 8.190 nan 0.000 0.433 31 L N 2.652 123.835 121.223 -0.066 0.000 2.449 31 L HA 0.131 4.471 4.340 0.000 0.000 0.266 31 L C 1.615 178.463 176.870 -0.037 0.000 1.321 31 L CA 0.271 55.084 54.840 -0.044 0.000 1.194 31 L CB 0.071 42.126 42.059 -0.007 0.000 1.384 31 L HN 0.890 nan 8.230 nan 0.000 0.438 32 A N 2.110 124.870 122.820 -0.100 0.000 2.235 32 A HA 0.326 4.646 4.320 0.000 0.000 0.208 32 A C 1.342 178.989 177.584 0.104 0.000 1.172 32 A CA 0.809 52.751 52.037 -0.159 0.000 0.786 32 A CB -0.052 18.706 19.000 -0.404 0.000 0.804 32 A HN 0.721 nan 8.150 nan 0.000 0.479 33 G N -1.166 107.694 108.800 0.100 0.000 3.583 33 G HA2 0.183 4.144 3.960 0.000 0.000 0.233 33 G HA3 0.183 4.144 3.960 0.000 0.000 0.233 33 G C 0.420 175.378 174.900 0.096 0.000 3.737 33 G CA 0.627 45.805 45.100 0.130 0.000 0.625 33 G HN 0.402 nan 8.290 nan 0.000 0.309 34 S N 0.434 116.175 115.700 0.067 0.000 2.456 34 S HA -0.238 4.232 4.470 0.000 0.000 0.232 34 S C 2.351 176.972 174.600 0.036 0.000 1.046 34 S CA 2.467 60.697 58.200 0.049 0.000 1.175 34 S CB -0.398 62.819 63.200 0.028 0.000 1.129 34 S HN 1.359 nan 8.310 nan 0.000 0.420 35 I N -0.749 119.831 120.570 0.017 0.000 3.832 35 I HA -0.229 3.941 4.170 0.000 0.000 0.153 35 I C 0.422 176.505 176.117 -0.058 0.000 0.360 35 I CA 0.979 62.274 61.300 -0.008 0.000 1.243 35 I CB -0.944 37.064 38.000 0.012 0.000 1.088 35 I HN 0.496 nan 8.210 nan 0.000 0.223 36 I N 0.968 121.484 120.570 -0.089 0.000 2.827 36 I HA 0.230 4.400 4.170 0.000 0.000 0.298 36 I C 1.031 177.073 176.117 -0.125 0.000 1.235 36 I CA -0.261 60.937 61.300 -0.171 0.000 1.021 36 I CB 2.265 40.034 38.000 -0.385 0.000 1.259 36 I HN -0.138 nan 8.210 nan 0.000 0.427 37 V N 3.757 123.605 119.914 -0.110 0.000 3.241 37 V HA 0.220 4.340 4.120 0.000 0.000 0.269 37 V C 0.812 176.896 176.094 -0.018 0.000 1.151 37 V CA 0.829 63.099 62.300 -0.051 0.000 1.158 37 V CB -0.777 31.021 31.823 -0.043 0.000 0.764 37 V HN 0.726 nan 8.190 nan 0.000 0.508 38 R N 0.268 120.765 120.500 -0.004 0.000 2.686 38 R HA 0.514 4.854 4.340 0.000 0.000 0.283 38 R C -0.959 175.442 176.300 0.168 0.000 0.978 38 R CA -0.606 55.538 56.100 0.072 0.000 0.897 38 R CB 1.581 31.935 30.300 0.091 0.000 1.192 38 R HN 0.381 nan 8.270 nan 0.000 0.457 39 Q N 2.807 122.693 119.800 0.143 0.000 2.359 39 Q HA 0.511 4.851 4.340 0.000 0.000 0.275 39 Q C -0.533 175.521 176.000 0.091 0.000 1.082 39 Q CA -0.761 55.136 55.803 0.158 0.000 0.849 39 Q CB 2.647 31.439 28.738 0.089 0.000 1.377 39 Q HN 0.763 nan 8.270 nan 0.000 0.452 40 R N -1.712 118.811 120.500 0.039 0.000 2.869 40 R HA 0.779 5.119 4.340 0.000 0.000 0.263 40 R C -0.023 176.254 176.300 -0.038 0.000 1.066 40 R CA -0.833 55.259 56.100 -0.014 0.000 0.960 40 R CB 0.447 30.719 30.300 -0.046 0.000 1.221 40 R HN 0.579 nan 8.270 nan 0.000 0.474 41 G N -0.489 108.285 108.800 -0.043 0.000 2.554 41 G HA2 0.368 4.328 3.960 0.000 0.000 0.238 41 G HA3 0.368 4.328 3.960 0.000 0.000 0.238 41 G C -0.293 174.565 174.900 -0.070 0.000 1.259 41 G CA 0.237 45.306 45.100 -0.051 0.000 0.843 41 G HN 0.640 nan 8.290 nan 0.000 0.582 42 T N -0.124 114.377 114.554 -0.088 0.000 3.689 42 T HA 0.141 4.491 4.350 0.000 0.000 0.293 42 T C 1.465 176.082 174.700 -0.139 0.000 0.955 42 T CA 0.343 62.361 62.100 -0.138 0.000 1.130 42 T CB -0.099 68.627 68.868 -0.237 0.000 1.138 42 T HN 0.662 nan 8.240 nan 0.000 0.477 43 K N 0.637 120.963 120.400 -0.123 0.000 2.026 43 K HA -0.272 4.048 4.320 0.000 0.000 0.145 43 K C 0.085 176.636 176.600 -0.082 0.000 0.872 43 K CA 2.046 58.288 56.287 -0.074 0.000 0.349 43 K CB -1.203 31.295 32.500 -0.005 0.000 0.715 43 K HN 0.325 nan 8.250 nan 0.000 0.815 44 F N 3.082 122.965 119.950 -0.112 0.000 2.396 44 F HA 0.260 4.787 4.527 0.000 0.000 0.343 44 F C 0.570 176.371 175.800 0.001 0.000 1.104 44 F CA -0.240 57.724 58.000 -0.059 0.000 1.161 44 F CB 0.687 39.678 39.000 -0.015 0.000 1.146 44 F HN 0.353 nan 8.300 nan 0.000 0.522 45 H N 2.955 121.482 119.070 -0.905 0.000 2.980 45 H HA 0.805 5.361 4.556 0.000 0.000 0.367 45 H C -0.897 173.887 175.328 -0.906 0.000 1.206 45 H CA -0.936 54.681 56.048 -0.719 0.000 1.126 45 H CB 1.865 31.439 29.762 -0.313 0.000 1.838 45 H HN 0.611 nan 8.280 nan 0.000 0.552 46 A N 1.233 123.786 122.820 -0.446 0.000 1.999 46 A HA 0.529 4.849 4.320 0.000 0.000 0.190 46 A C 0.849 178.306 177.584 -0.212 0.000 1.737 46 A CA 0.325 52.151 52.037 -0.352 0.000 1.257 46 A CB 0.744 19.594 19.000 -0.249 0.000 1.401 46 A HN 1.323 nan 8.150 nan 0.000 0.430 47 G N -1.032 107.669 108.800 -0.165 0.000 2.864 47 G HA2 0.587 4.547 3.960 0.000 0.000 0.223 47 G HA3 0.587 4.547 3.960 0.000 0.000 0.223 47 G C -0.283 174.583 174.900 -0.057 0.000 3.561 47 G CA 0.338 45.385 45.100 -0.090 0.000 0.548 47 G HN 1.517 nan 8.290 nan 0.000 0.377 48 A N 1.921 124.703 122.820 -0.064 0.000 2.474 48 A HA 0.399 4.719 4.320 0.000 0.000 0.249 48 A C 0.284 177.848 177.584 -0.034 0.000 0.891 48 A CA -0.069 51.944 52.037 -0.039 0.000 1.135 48 A CB -0.279 18.698 19.000 -0.037 0.000 1.191 48 A HN 0.632 nan 8.150 nan 0.000 0.471 49 N N 0.426 119.104 118.700 -0.036 0.000 2.482 49 N HA 0.277 5.017 4.740 0.000 0.000 0.260 49 N C 0.265 175.771 175.510 -0.006 0.000 1.236 49 N CA 0.042 53.080 53.050 -0.019 0.000 0.938 49 N CB 1.014 39.488 38.487 -0.022 0.000 1.128 49 N HN 0.082 nan 8.380 nan 0.000 0.448 50 V N 2.414 122.330 119.914 0.003 0.000 3.209 50 V HA 0.106 4.226 4.120 0.000 0.000 0.305 50 V C 1.507 177.604 176.094 0.005 0.000 1.127 50 V CA 1.919 64.222 62.300 0.006 0.000 1.235 50 V CB 0.451 32.282 31.823 0.012 0.000 0.987 50 V HN 1.092 nan 8.190 nan 0.000 0.499 51 G N 3.045 111.848 108.800 0.005 0.000 3.206 51 G HA2 -0.311 3.650 3.960 0.000 0.000 0.217 51 G HA3 -0.311 3.650 3.960 0.000 0.000 0.217 51 G C 0.905 175.807 174.900 0.004 0.000 1.350 51 G CA 0.579 45.682 45.100 0.005 0.000 0.836 51 G HN 1.049 nan 8.290 nan 0.000 0.548 52 C N 1.605 120.907 119.300 0.003 0.000 3.559 52 C HA 0.605 5.065 4.460 0.000 0.000 0.314 52 C C 2.024 177.017 174.990 0.005 0.000 1.419 52 C CA 0.749 59.769 59.018 0.003 0.000 1.775 52 C CB -0.150 27.590 27.740 0.001 0.000 2.430 52 C HN 2.311 nan 8.230 nan 0.000 0.686 53 G N 2.088 110.890 108.800 0.004 0.000 2.341 53 G HA2 -0.302 3.658 3.960 0.000 0.000 0.292 53 G HA3 -0.302 3.658 3.960 0.000 0.000 0.292 53 G C 0.663 175.572 174.900 0.016 0.000 1.021 53 G CA 1.002 46.105 45.100 0.006 0.000 0.905 53 G HN 0.496 nan 8.290 nan 0.000 0.508 54 R N 0.901 121.410 120.500 0.014 0.000 2.432 54 R HA 0.146 4.486 4.340 0.000 0.000 0.260 54 R C 1.656 177.981 176.300 0.040 0.000 0.935 54 R CA 0.492 56.607 56.100 0.024 0.000 1.080 54 R CB -0.140 30.162 30.300 0.004 0.000 1.155 54 R HN 0.456 nan 8.270 nan 0.000 0.531 55 D N -0.484 119.928 120.400 0.020 0.000 2.413 55 D HA -0.192 4.448 4.640 0.000 0.000 0.262 55 D C -0.168 176.143 176.300 0.019 0.000 1.254 55 D CA 0.097 54.097 54.000 0.001 0.000 0.942 55 D CB -0.771 39.995 40.800 -0.056 0.000 0.937 55 D HN 0.312 nan 8.370 nan 0.000 0.508 56 H N 1.335 120.376 119.070 -0.048 0.000 5.514 56 H HA -0.088 4.468 4.556 0.000 0.000 0.135 56 H C 0.258 175.563 175.328 -0.038 0.000 0.550 56 H CA 0.672 56.689 56.048 -0.052 0.000 1.297 56 H CB -0.436 29.302 29.762 -0.039 0.000 1.439 56 H HN 0.066 nan 8.280 nan 0.000 1.016 57 T N 3.267 117.793 114.554 -0.045 0.000 3.219 57 T HA 0.087 4.437 4.350 0.000 0.000 0.249 57 T C 2.212 176.929 174.700 0.029 0.000 1.099 57 T CA -0.361 61.772 62.100 0.055 0.000 0.988 57 T CB -0.195 68.701 68.868 0.047 0.000 0.999 57 T HN 0.563 nan 8.240 nan 0.000 0.550 58 L N -0.051 121.024 121.223 -0.247 0.000 2.211 58 L HA -0.176 4.164 4.340 0.000 0.000 0.216 58 L C 1.908 178.739 176.870 -0.066 0.000 1.092 58 L CA 1.608 56.330 54.840 -0.197 0.000 0.767 58 L CB -0.906 40.836 42.059 -0.527 0.000 0.894 58 L HN 0.413 nan 8.230 nan 0.000 0.437 59 F N 0.346 120.358 119.950 0.102 0.000 2.184 59 F HA -0.287 4.240 4.527 0.000 0.000 0.301 59 F C 2.571 178.463 175.800 0.153 0.000 1.076 59 F CA 1.017 59.074 58.000 0.094 0.000 1.295 59 F CB -0.685 38.351 39.000 0.059 0.000 1.026 59 F HN 0.088 nan 8.300 nan 0.000 0.494 60 A N 0.551 123.630 122.820 0.431 0.000 2.225 60 A HA -0.164 4.156 4.320 0.000 0.000 0.215 60 A C 1.882 179.633 177.584 0.278 0.000 1.164 60 A CA 1.520 53.823 52.037 0.444 0.000 0.710 60 A CB -0.728 18.600 19.000 0.545 0.000 0.780 60 A HN 0.614 nan 8.150 nan 0.000 0.473 61 K N -2.980 117.482 120.400 0.103 0.000 10.859 61 K HA -0.377 3.943 4.320 0.000 0.000 0.526 61 K C 1.082 177.425 176.600 -0.429 0.000 0.383 61 K CA 2.548 58.725 56.287 -0.183 0.000 1.942 61 K CB -2.069 30.390 32.500 -0.068 0.000 0.770 61 K HN 1.162 nan 8.250 nan 0.000 1.211 62 A N 0.571 123.308 122.820 -0.139 0.000 2.606 62 A HA 0.273 4.593 4.320 0.000 0.000 0.230 62 A C -0.310 177.350 177.584 0.127 0.000 1.279 62 A CA 0.500 52.478 52.037 -0.097 0.000 1.010 62 A CB 0.990 19.929 19.000 -0.101 0.000 1.271 62 A HN 0.461 nan 8.150 nan 0.000 0.584 63 D N -0.458 120.038 120.400 0.161 0.000 2.328 63 D HA 0.435 5.075 4.640 0.000 0.000 0.243 63 D C 0.370 176.669 176.300 -0.002 0.000 1.324 63 D CA 0.469 54.505 54.000 0.060 0.000 0.966 63 D CB 0.866 41.671 40.800 0.009 0.000 1.324 63 D HN 0.061 nan 8.370 nan 0.000 0.549 64 G N 2.683 111.424 108.800 -0.098 0.000 3.605 64 G HA2 0.130 4.090 3.960 0.000 0.000 0.277 64 G HA3 0.130 4.090 3.960 0.000 0.000 0.277 64 G C 1.222 175.913 174.900 -0.347 0.000 1.093 64 G CA 0.128 45.050 45.100 -0.297 0.000 0.821 64 G HN 0.419 nan 8.290 nan 0.000 0.532 65 K N -1.083 119.173 120.400 -0.240 0.000 9.541 65 K HA -0.303 4.018 4.320 0.000 0.000 0.451 65 K C 0.022 176.526 176.600 -0.161 0.000 0.496 65 K CA 2.211 58.394 56.287 -0.173 0.000 1.598 65 K CB -1.255 31.148 32.500 -0.162 0.000 0.800 65 K HN 0.453 nan 8.250 nan 0.000 1.128 66 V N 0.533 120.357 119.914 -0.149 0.000 2.737 66 V HA 0.449 4.569 4.120 0.000 0.000 0.298 66 V C -0.760 175.300 176.094 -0.057 0.000 1.163 66 V CA -0.618 61.628 62.300 -0.091 0.000 0.925 66 V CB 1.848 33.637 31.823 -0.056 0.000 1.037 66 V HN 0.434 nan 8.190 nan 0.000 0.433 67 K N 2.694 123.079 120.400 -0.024 0.000 2.480 67 K HA 0.618 4.938 4.320 0.000 0.000 0.258 67 K C -1.193 175.467 176.600 0.099 0.000 0.990 67 K CA -0.789 55.538 56.287 0.066 0.000 0.857 67 K CB 2.672 35.247 32.500 0.126 0.000 1.384 67 K HN 0.446 nan 8.250 nan 0.000 0.446 68 F N 1.999 121.962 119.950 0.022 0.000 2.444 68 F HA 0.010 4.537 4.527 0.000 0.000 0.331 68 F C 1.415 177.238 175.800 0.040 0.000 1.167 68 F CA 0.305 58.320 58.000 0.024 0.000 1.262 68 F CB 0.805 39.816 39.000 0.020 0.000 1.196 68 F HN 0.634 nan 8.300 nan 0.000 0.583 69 E N 0.588 120.626 120.200 -0.270 0.000 2.526 69 E HA -0.030 4.320 4.350 0.000 0.000 0.206 69 E C -0.261 176.399 176.600 0.101 0.000 1.139 69 E CA 0.128 56.467 56.400 -0.101 0.000 0.913 69 E CB -0.642 28.904 29.700 -0.257 0.000 0.868 69 E HN 0.205 nan 8.360 nan 0.000 0.564 70 V N 2.590 122.646 119.914 0.236 0.000 2.313 70 V HA 0.023 4.143 4.120 0.000 0.000 0.252 70 V C 0.085 176.237 176.094 0.097 0.000 1.112 70 V CA -0.376 62.024 62.300 0.167 0.000 0.984 70 V CB -0.525 31.401 31.823 0.173 0.000 1.157 70 V HN 0.362 nan 8.190 nan 0.000 0.493 71 K N 2.877 123.292 120.400 0.025 0.000 4.007 71 K HA -0.183 4.137 4.320 0.000 0.000 0.279 71 K C 0.513 176.983 176.600 -0.216 0.000 0.919 71 K CA 0.671 56.914 56.287 -0.074 0.000 0.800 71 K CB -1.071 31.407 32.500 -0.037 0.000 1.572 71 K HN 0.983 nan 8.250 nan 0.000 0.443 72 G N 0.474 109.140 108.800 -0.223 0.000 2.682 72 G HA2 0.608 4.568 3.960 0.000 0.000 0.303 72 G HA3 0.608 4.568 3.960 0.000 0.000 0.303 72 G C -3.025 171.943 174.900 0.112 0.000 1.341 72 G CA -0.926 44.148 45.100 -0.042 0.000 0.784 72 G HN 0.001 nan 8.290 nan 0.000 0.497 73 P HA 0.163 nan 4.420 nan 0.000 0.274 73 P C -0.417 176.902 177.300 0.032 0.000 1.260 73 P CA -0.353 62.744 63.100 -0.005 0.000 0.793 73 P CB 0.694 32.357 31.700 -0.062 0.000 1.048 74 K N 1.531 121.922 120.400 -0.014 0.000 2.258 74 K HA -0.113 4.207 4.320 0.000 0.000 0.266 74 K C -0.140 176.453 176.600 -0.013 0.000 1.204 74 K CA 0.371 56.645 56.287 -0.022 0.000 1.206 74 K CB -1.476 31.006 32.500 -0.030 0.000 0.854 74 K HN 0.460 nan 8.250 nan 0.000 0.453 75 N N 2.302 120.990 118.700 -0.021 0.000 2.790 75 N HA 0.121 4.861 4.740 0.000 0.000 0.256 75 N C 0.132 175.612 175.510 -0.050 0.000 1.409 75 N CA -0.814 52.218 53.050 -0.029 0.000 0.799 75 N CB 1.208 39.673 38.487 -0.036 0.000 1.170 75 N HN 0.336 nan 8.380 nan 0.000 0.507 76 R N 1.211 121.737 120.500 0.043 0.000 2.285 76 R HA -0.078 4.262 4.340 0.000 0.000 0.213 76 R C 0.023 176.478 176.300 0.258 0.000 1.068 76 R CA 0.366 56.594 56.100 0.214 0.000 1.004 76 R CB -0.003 30.428 30.300 0.219 0.000 0.873 76 R HN 0.497 nan 8.270 nan 0.000 0.467 77 K N 0.779 121.272 120.400 0.155 0.000 1.938 77 K HA -0.221 4.099 4.320 0.000 0.000 0.213 77 K C 0.243 176.991 176.600 0.248 0.000 1.110 77 K CA 0.902 57.289 56.287 0.166 0.000 1.453 77 K CB -1.412 31.148 32.500 0.101 0.000 0.862 77 K HN 0.216 nan 8.250 nan 0.000 0.328 78 F N -0.265 119.740 119.950 0.092 0.000 2.585 78 F HA -0.411 4.116 4.527 0.000 0.000 0.661 78 F C 0.289 176.128 175.800 0.066 0.000 0.487 78 F CA 2.166 60.203 58.000 0.061 0.000 0.686 78 F CB -1.327 37.692 39.000 0.032 0.000 1.597 78 F HN 0.559 nan 8.300 nan 0.000 0.259 79 I N 1.278 121.768 120.570 -0.134 0.000 2.529 79 I HA 0.518 4.689 4.170 0.000 0.000 0.284 79 I C 0.463 176.543 176.117 -0.063 0.000 1.082 79 I CA -0.129 61.033 61.300 -0.229 0.000 1.406 79 I CB 0.849 38.791 38.000 -0.097 0.000 1.405 79 I HN 0.522 nan 8.210 nan 0.000 0.548 80 S N 5.047 120.651 115.700 -0.160 0.000 3.359 80 S HA 0.480 4.950 4.470 0.000 0.000 0.323 80 S C 1.000 175.492 174.600 -0.180 0.000 1.143 80 S CA -0.401 57.738 58.200 -0.102 0.000 0.989 80 S CB 0.050 63.023 63.200 -0.380 0.000 1.375 80 S HN 0.789 nan 8.310 nan 0.000 0.728 81 I N 1.001 121.462 120.570 -0.181 0.000 2.623 81 I HA -0.126 4.044 4.170 0.000 0.000 0.261 81 I C 1.685 177.718 176.117 -0.139 0.000 1.204 81 I CA 2.190 63.387 61.300 -0.171 0.000 1.444 81 I CB -0.178 37.772 38.000 -0.083 0.000 1.094 81 I HN 0.862 nan 8.210 nan 0.000 0.451 82 E N -0.199 119.899 120.200 -0.170 0.000 3.387 82 E HA 0.414 4.765 4.350 0.000 0.000 0.200 82 E C -0.226 176.206 176.600 -0.281 0.000 1.248 82 E CA 0.151 56.446 56.400 -0.175 0.000 1.240 82 E CB 0.689 30.309 29.700 -0.133 0.000 2.409 82 E HN 0.184 nan 8.360 nan 0.000 0.533 83 A N 0.907 123.507 122.820 -0.367 0.000 2.539 83 A HA 0.496 4.817 4.320 0.000 0.000 0.296 83 A C -0.775 176.548 177.584 -0.434 0.000 1.073 83 A CA -0.671 51.011 52.037 -0.591 0.000 0.700 83 A CB 1.719 20.053 19.000 -1.110 0.000 1.296 83 A HN 0.278 nan 8.150 nan 0.000 0.405 84 E N 0.000 119.944 120.200 -0.427 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.196 56.400 -0.340 0.000 0.976 84 E CB 0.000 29.449 29.700 -0.418 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440