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 3e1d_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 0.000 177.648 177.584 0.106 0.000 1.274 1 A CA 0.000 52.072 52.037 0.057 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 H N 0.579 119.649 119.070 0.000 0.000 2.307 2 H HA 0.187 4.743 4.556 0.000 0.000 0.303 2 H C 0.559 175.887 175.328 0.000 0.000 1.073 2 H CA 2.429 58.477 56.048 0.000 0.000 1.338 2 H CB 0.170 29.932 29.762 0.000 0.000 1.389 2 H HN 0.581 nan 8.280 nan 0.000 0.503 3 K N -0.130 120.254 120.400 -0.026 0.000 2.279 3 K HA 0.266 4.586 4.320 -0.000 0.000 0.238 3 K C -0.658 175.922 176.600 -0.034 0.000 1.084 3 K CA -1.213 55.020 56.287 -0.089 0.000 0.885 3 K CB 1.853 34.217 32.500 -0.226 0.000 1.319 3 K HN 0.033 nan 8.250 nan 0.000 0.494 4 K N 0.086 120.465 120.400 -0.035 0.000 6.236 4 K HA -0.242 4.078 4.320 -0.000 0.000 0.607 4 K C -0.650 175.947 176.600 -0.005 0.000 1.570 4 K CA 0.532 56.808 56.287 -0.018 0.000 1.551 4 K CB -0.793 31.698 32.500 -0.016 0.000 1.812 4 K HN 0.840 nan 8.250 nan 0.000 0.338 5 A N 3.236 126.054 122.820 -0.004 0.000 2.508 5 A HA 0.467 4.787 4.320 -0.000 0.000 0.250 5 A C 1.193 178.776 177.584 -0.002 0.000 1.208 5 A CA 1.043 53.080 52.037 0.000 0.000 0.960 5 A CB 0.660 19.663 19.000 0.005 0.000 1.099 5 A HN 1.657 nan 8.150 nan 0.000 0.542 6 G N -1.131 107.666 108.800 -0.005 0.000 2.136 6 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.242 6 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.242 6 G C 1.135 176.033 174.900 -0.004 0.000 0.989 6 G CA 0.717 45.814 45.100 -0.005 0.000 0.682 6 G HN 1.225 nan 8.290 nan 0.000 0.522 7 G N -0.713 108.085 108.800 -0.004 0.000 2.424 7 G HA2 0.408 4.368 3.960 -0.000 0.000 0.214 7 G HA3 0.408 4.368 3.960 -0.000 0.000 0.214 7 G C 0.794 175.692 174.900 -0.004 0.000 1.202 7 G CA 1.829 46.927 45.100 -0.002 0.000 0.793 7 G HN 1.522 nan 8.290 nan 0.000 0.534 8 S N -3.031 112.665 115.700 -0.006 0.000 2.752 8 S HA 0.401 4.871 4.470 -0.000 0.000 0.284 8 S C 0.933 175.527 174.600 -0.010 0.000 1.189 8 S CA 1.204 59.400 58.200 -0.007 0.000 0.835 8 S CB 0.781 63.978 63.200 -0.005 0.000 1.192 8 S HN 1.420 nan 8.310 nan 0.000 0.506 9 T N 0.207 114.755 114.554 -0.010 0.000 8.545 9 T HA -0.321 4.029 4.350 -0.000 0.000 0.372 9 T C 0.450 175.142 174.700 -0.014 0.000 1.696 9 T CA 2.274 64.367 62.100 -0.011 0.000 2.567 9 T CB -1.844 67.017 68.868 -0.012 0.000 2.873 9 T HN 1.094 nan 8.240 nan 0.000 1.271 10 R N 3.004 123.495 120.500 -0.015 0.000 4.160 10 R HA 0.096 4.436 4.340 -0.000 0.000 0.201 10 R C 1.396 177.688 176.300 -0.013 0.000 2.224 10 R CA 0.723 56.814 56.100 -0.016 0.000 1.808 10 R CB -1.837 28.453 30.300 -0.016 0.000 1.109 10 R HN 0.816 nan 8.270 nan 0.000 0.625 11 N N 0.659 119.352 118.700 -0.012 0.000 2.258 11 N HA -0.133 4.607 4.740 -0.000 0.000 0.187 11 N C 0.620 176.124 175.510 -0.011 0.000 1.012 11 N CA 1.285 54.328 53.050 -0.011 0.000 0.870 11 N CB -0.261 38.220 38.487 -0.010 0.000 0.977 11 N HN 0.548 nan 8.380 nan 0.000 0.434 12 G N 0.426 109.219 108.800 -0.011 0.000 2.867 12 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.182 12 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.182 12 G C -0.709 174.184 174.900 -0.011 0.000 1.029 12 G CA -0.675 44.418 45.100 -0.012 0.000 1.093 12 G HN 0.327 nan 8.290 nan 0.000 0.585 13 R N 0.397 120.890 120.500 -0.011 0.000 2.698 13 R HA 0.391 4.731 4.340 -0.000 0.000 0.266 13 R C 0.286 176.579 176.300 -0.011 0.000 1.026 13 R CA 1.091 57.184 56.100 -0.010 0.000 1.102 13 R CB 0.425 30.720 30.300 -0.010 0.000 0.978 13 R HN 0.664 nan 8.270 nan 0.000 0.436 14 D N -1.161 119.233 120.400 -0.010 0.000 2.559 14 D HA 0.302 4.942 4.640 -0.000 0.000 0.250 14 D C -0.118 176.177 176.300 -0.008 0.000 1.135 14 D CA -0.750 53.243 54.000 -0.011 0.000 0.955 14 D CB 1.463 42.255 40.800 -0.013 0.000 1.442 14 D HN 0.377 nan 8.370 nan 0.000 0.471 15 S N -1.039 114.656 115.700 -0.008 0.000 2.364 15 S HA 0.117 4.587 4.470 -0.000 0.000 0.274 15 S C 0.420 175.018 174.600 -0.003 0.000 1.016 15 S CA -0.410 57.788 58.200 -0.005 0.000 1.332 15 S CB -0.005 63.194 63.200 -0.003 0.000 1.056 15 S HN 0.475 nan 8.310 nan 0.000 0.525 16 E N 0.972 121.167 120.200 -0.007 0.000 2.714 16 E HA 0.485 4.835 4.350 -0.000 0.000 0.219 16 E C 1.163 177.752 176.600 -0.019 0.000 0.979 16 E CA 0.411 56.807 56.400 -0.007 0.000 1.092 16 E CB 1.046 30.745 29.700 -0.002 0.000 1.049 16 E HN 0.552 nan 8.360 nan 0.000 0.487 17 A N 2.000 124.806 122.820 -0.024 0.000 2.119 17 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 17 A C 1.149 178.719 177.584 -0.024 0.000 1.152 17 A CA 0.284 52.300 52.037 -0.035 0.000 0.708 17 A CB -0.436 18.544 19.000 -0.034 0.000 0.805 17 A HN 0.132 nan 8.150 nan 0.000 0.460 18 K N 0.160 120.553 120.400 -0.011 0.000 2.448 18 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 18 K C 0.724 177.328 176.600 0.006 0.000 1.009 18 K CA -0.165 56.121 56.287 -0.002 0.000 0.995 18 K CB 0.962 33.465 32.500 0.004 0.000 0.917 18 K HN 0.272 nan 8.250 nan 0.000 0.481 19 R N 2.473 122.980 120.500 0.011 0.000 2.097 19 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 19 R C 0.975 177.302 176.300 0.044 0.000 1.135 19 R CA 2.655 58.769 56.100 0.024 0.000 0.934 19 R CB -0.392 29.921 30.300 0.020 0.000 0.846 19 R HN 0.972 nan 8.270 nan 0.000 0.431 20 L N -3.500 117.748 121.223 0.042 0.000 3.363 20 L HA -0.284 4.056 4.340 -0.000 0.000 0.346 20 L C 0.729 177.649 176.870 0.082 0.000 3.762 20 L CA 1.553 56.427 54.840 0.057 0.000 1.796 20 L CB -1.705 40.390 42.059 0.060 0.000 3.000 20 L HN 0.525 nan 8.230 nan 0.000 0.779 21 G N -1.118 107.750 108.800 0.113 0.000 2.495 21 G HA2 0.569 4.529 3.960 -0.000 0.000 0.318 21 G HA3 0.569 4.529 3.960 -0.000 0.000 0.318 21 G C 0.226 175.188 174.900 0.102 0.000 1.257 21 G CA -0.017 45.179 45.100 0.160 0.000 0.962 21 G HN -0.044 nan 8.290 nan 0.000 0.483 22 V N 1.873 121.806 119.914 0.031 0.000 2.298 22 V HA 0.193 4.313 4.120 -0.000 0.000 0.226 22 V C 2.108 178.166 176.094 -0.060 0.000 1.053 22 V CA 1.973 64.259 62.300 -0.023 0.000 1.029 22 V CB -0.273 31.517 31.823 -0.053 0.000 0.659 22 V HN 0.788 nan 8.190 nan 0.000 0.470 23 K N -1.557 118.706 120.400 -0.228 0.000 2.868 23 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 23 K C 0.956 177.036 176.600 -0.866 0.000 1.543 23 K CA -0.440 55.647 56.287 -0.333 0.000 1.212 23 K CB 0.654 33.055 32.500 -0.164 0.000 1.840 23 K HN 0.004 nan 8.250 nan 0.000 0.571 24 R N 1.992 122.037 120.500 -0.758 0.000 2.272 24 R HA 0.216 4.556 4.340 -0.000 0.000 0.334 24 R C -1.049 174.804 176.300 -0.744 0.000 1.117 24 R CA 0.093 55.808 56.100 -0.643 0.000 0.966 24 R CB -0.649 29.393 30.300 -0.430 0.000 1.049 24 R HN 0.026 nan 8.270 nan 0.000 0.477 25 F N -0.242 119.767 119.950 0.098 0.000 2.561 25 F HA 0.577 5.104 4.527 -0.000 0.000 0.384 25 F C 1.645 177.510 175.800 0.108 0.000 1.131 25 F CA -0.554 57.506 58.000 0.100 0.000 1.133 25 F CB 0.870 39.949 39.000 0.132 0.000 1.506 25 F HN 0.498 nan 8.300 nan 0.000 0.499 26 G N -1.032 107.956 108.800 0.314 0.000 2.456 26 G HA2 0.349 4.309 3.960 -0.000 0.000 0.208 26 G HA3 0.349 4.309 3.960 -0.000 0.000 0.208 26 G C -0.140 174.831 174.900 0.118 0.000 1.004 26 G CA -0.181 45.037 45.100 0.198 0.000 0.791 26 G HN 1.335 nan 8.290 nan 0.000 0.537 27 G N 0.496 109.361 108.800 0.107 0.000 1.980 27 G HA2 0.632 4.592 3.960 -0.000 0.000 0.298 27 G HA3 0.632 4.592 3.960 -0.000 0.000 0.298 27 G C -0.276 174.658 174.900 0.058 0.000 1.505 27 G CA 0.390 45.530 45.100 0.066 0.000 1.158 27 G HN 0.795 nan 8.290 nan 0.000 0.557 28 E N -0.437 119.788 120.200 0.041 0.000 8.959 28 E HA -0.153 4.197 4.350 -0.000 0.000 0.467 28 E C 0.252 176.879 176.600 0.045 0.000 1.281 28 E CA 1.215 57.636 56.400 0.035 0.000 2.226 28 E CB -1.206 28.514 29.700 0.033 0.000 1.018 28 E HN 1.617 nan 8.360 nan 0.000 0.296 29 S N -1.671 114.040 115.700 0.019 0.000 2.661 29 S HA 0.894 5.364 4.470 -0.000 0.000 0.285 29 S C -0.249 174.343 174.600 -0.013 0.000 1.138 29 S CA -0.330 57.862 58.200 -0.013 0.000 0.855 29 S CB 2.380 65.546 63.200 -0.058 0.000 1.136 29 S HN 0.551 nan 8.310 nan 0.000 0.484 30 V N 0.263 120.147 119.914 -0.050 0.000 3.141 30 V HA 0.464 4.584 4.120 -0.000 0.000 0.312 30 V C -0.075 175.997 176.094 -0.036 0.000 1.157 30 V CA -1.192 61.099 62.300 -0.014 0.000 1.041 30 V CB 1.630 33.484 31.823 0.050 0.000 1.071 30 V HN 0.912 nan 8.190 nan 0.000 0.441 31 L N 1.950 123.172 121.223 -0.001 0.000 2.869 31 L HA 0.123 4.463 4.340 -0.000 0.000 0.240 31 L C 2.003 178.881 176.870 0.014 0.000 1.448 31 L CA 0.345 55.187 54.840 0.004 0.000 1.158 31 L CB -0.537 41.533 42.059 0.018 0.000 1.497 31 L HN 0.910 nan 8.230 nan 0.000 0.447 32 A N 0.802 123.602 122.820 -0.032 0.000 2.194 32 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 32 A C 1.360 179.008 177.584 0.106 0.000 1.162 32 A CA 1.244 53.242 52.037 -0.065 0.000 0.674 32 A CB -0.274 18.520 19.000 -0.342 0.000 0.789 32 A HN 0.650 nan 8.150 nan 0.000 0.470 33 G N -1.745 107.114 108.800 0.099 0.000 3.265 33 G HA2 0.272 4.232 3.960 -0.000 0.000 0.236 33 G HA3 0.272 4.232 3.960 -0.000 0.000 0.236 33 G C 0.225 175.176 174.900 0.086 0.000 3.888 33 G CA 0.614 45.785 45.100 0.119 0.000 0.423 33 G HN 0.366 nan 8.290 nan 0.000 0.303 34 S N 0.752 116.486 115.700 0.058 0.000 2.343 34 S HA 0.029 4.499 4.470 -0.000 0.000 0.212 34 S C 2.319 176.924 174.600 0.009 0.000 1.033 34 S CA 2.293 60.518 58.200 0.041 0.000 1.004 34 S CB -0.356 62.860 63.200 0.025 0.000 0.977 34 S HN 1.353 nan 8.310 nan 0.000 0.427 35 I N -0.837 119.723 120.570 -0.016 0.000 4.205 35 I HA -0.221 3.949 4.170 -0.000 0.000 0.094 35 I C 0.373 176.419 176.117 -0.118 0.000 0.521 35 I CA 1.194 62.459 61.300 -0.058 0.000 1.179 35 I CB -0.718 37.248 38.000 -0.058 0.000 1.046 35 I HN 0.418 nan 8.210 nan 0.000 0.179 36 I N 1.495 121.962 120.570 -0.171 0.000 2.865 36 I HA 0.338 4.508 4.170 -0.000 0.000 0.302 36 I C 0.710 176.744 176.117 -0.138 0.000 1.140 36 I CA -0.357 60.792 61.300 -0.252 0.000 1.021 36 I CB 2.280 39.940 38.000 -0.567 0.000 1.233 36 I HN -0.080 nan 8.210 nan 0.000 0.427 37 V N 3.751 123.608 119.914 -0.095 0.000 3.544 37 V HA 0.428 4.548 4.120 -0.000 0.000 0.304 37 V C 0.505 176.616 176.094 0.028 0.000 1.256 37 V CA 0.227 62.514 62.300 -0.023 0.000 1.232 37 V CB -0.858 30.951 31.823 -0.023 0.000 1.065 37 V HN 0.723 nan 8.190 nan 0.000 0.423 38 R N 0.134 120.683 120.500 0.081 0.000 2.707 38 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 38 R C -1.414 175.015 176.300 0.214 0.000 1.011 38 R CA -0.559 55.618 56.100 0.128 0.000 0.893 38 R CB 1.930 32.305 30.300 0.125 0.000 1.233 38 R HN 0.426 nan 8.270 nan 0.000 0.464 39 Q N 2.408 122.292 119.800 0.139 0.000 2.389 39 Q HA 0.490 4.830 4.340 -0.000 0.000 0.277 39 Q C -1.081 174.953 176.000 0.057 0.000 1.082 39 Q CA -0.832 55.044 55.803 0.122 0.000 0.810 39 Q CB 3.233 32.020 28.738 0.083 0.000 1.374 39 Q HN 0.811 nan 8.270 nan 0.000 0.422 40 R N -1.839 118.676 120.500 0.025 0.000 2.733 40 R HA 0.650 4.990 4.340 -0.000 0.000 0.272 40 R C -0.146 176.136 176.300 -0.030 0.000 1.029 40 R CA -0.680 55.413 56.100 -0.012 0.000 0.888 40 R CB 0.335 30.616 30.300 -0.033 0.000 1.251 40 R HN 0.594 nan 8.270 nan 0.000 0.464 41 G N 0.729 109.508 108.800 -0.034 0.000 2.337 41 G HA2 0.102 4.062 3.960 -0.000 0.000 0.265 41 G HA3 0.102 4.062 3.960 -0.000 0.000 0.265 41 G C -0.249 174.622 174.900 -0.048 0.000 0.745 41 G CA 0.809 45.886 45.100 -0.038 0.000 1.005 41 G HN 0.649 nan 8.290 nan 0.000 0.323 42 T N 1.296 115.810 114.554 -0.067 0.000 3.536 42 T HA 0.221 4.571 4.350 -0.000 0.000 0.242 42 T C 1.543 176.177 174.700 -0.109 0.000 0.980 42 T CA 0.512 62.552 62.100 -0.099 0.000 1.132 42 T CB 0.217 68.990 68.868 -0.158 0.000 1.185 42 T HN 0.674 nan 8.240 nan 0.000 0.374 43 K N -0.046 120.275 120.400 -0.133 0.000 11.019 43 K HA -0.222 4.098 4.320 -0.000 0.000 0.526 43 K C -0.300 176.248 176.600 -0.086 0.000 0.390 43 K CA 1.780 58.015 56.287 -0.086 0.000 1.933 43 K CB -1.133 31.359 32.500 -0.014 0.000 0.774 43 K HN 0.350 nan 8.250 nan 0.000 1.230 44 F N 2.803 122.627 119.950 -0.211 0.000 2.529 44 F HA 0.439 4.966 4.527 -0.000 0.000 0.320 44 F C -0.177 175.578 175.800 -0.075 0.000 1.118 44 F CA -0.624 57.276 58.000 -0.167 0.000 0.915 44 F CB 1.367 40.323 39.000 -0.074 0.000 1.161 44 F HN 0.271 nan 8.300 nan 0.000 0.445 45 H N 3.089 121.593 119.070 -0.943 0.000 2.928 45 H HA 0.849 5.405 4.556 -0.000 0.000 0.371 45 H C -0.773 174.051 175.328 -0.841 0.000 1.186 45 H CA -1.007 54.637 56.048 -0.672 0.000 1.134 45 H CB 1.914 31.503 29.762 -0.289 0.000 1.824 45 H HN 0.640 nan 8.280 nan 0.000 0.554 46 A N 1.334 123.951 122.820 -0.338 0.000 1.935 46 A HA 0.565 4.885 4.320 -0.000 0.000 0.202 46 A C 0.952 178.458 177.584 -0.130 0.000 1.772 46 A CA 0.331 52.210 52.037 -0.263 0.000 1.013 46 A CB 0.412 19.346 19.000 -0.110 0.000 1.077 46 A HN 1.068 nan 8.150 nan 0.000 0.565 47 G N -1.144 107.617 108.800 -0.066 0.000 3.391 47 G HA2 0.586 4.546 3.960 -0.000 0.000 0.257 47 G HA3 0.586 4.546 3.960 -0.000 0.000 0.257 47 G C -0.422 174.478 174.900 0.001 0.000 3.853 47 G CA 0.453 45.552 45.100 -0.002 0.000 0.453 47 G HN 1.398 nan 8.290 nan 0.000 0.287 48 A N 1.842 124.650 122.820 -0.021 0.000 2.579 48 A HA 0.448 4.768 4.320 -0.000 0.000 0.254 48 A C 0.375 177.951 177.584 -0.013 0.000 0.873 48 A CA -0.347 51.683 52.037 -0.011 0.000 1.106 48 A CB -0.163 18.832 19.000 -0.008 0.000 1.222 48 A HN 0.555 nan 8.150 nan 0.000 0.470 49 N N -0.205 118.487 118.700 -0.013 0.000 2.317 49 N HA 0.225 4.965 4.740 -0.000 0.000 0.245 49 N C 0.302 175.814 175.510 0.004 0.000 1.294 49 N CA 0.060 53.107 53.050 -0.004 0.000 0.924 49 N CB 0.809 39.294 38.487 -0.004 0.000 1.186 49 N HN 0.136 nan 8.380 nan 0.000 0.495 50 V N 0.821 120.740 119.914 0.009 0.000 3.032 50 V HA 0.138 4.258 4.120 -0.000 0.000 0.307 50 V C 1.487 177.586 176.094 0.008 0.000 1.097 50 V CA 1.706 64.012 62.300 0.010 0.000 1.191 50 V CB 0.284 32.116 31.823 0.015 0.000 0.964 50 V HN 1.051 nan 8.190 nan 0.000 0.494 51 G N 3.463 112.267 108.800 0.006 0.000 4.148 51 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.221 51 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.221 51 G C 0.858 175.759 174.900 0.002 0.000 1.373 51 G CA 0.761 45.864 45.100 0.004 0.000 0.940 51 G HN 1.315 nan 8.290 nan 0.000 0.610 52 C N 0.983 120.284 119.300 0.002 0.000 4.027 52 C HA 0.628 5.088 4.460 -0.000 0.000 0.351 52 C C 2.008 176.999 174.990 0.001 0.000 1.634 52 C CA 0.419 59.436 59.018 -0.001 0.000 1.897 52 C CB 0.082 27.820 27.740 -0.004 0.000 2.949 52 C HN 2.369 nan 8.230 nan 0.000 0.684 53 G N 2.309 111.112 108.800 0.004 0.000 2.321 53 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.287 53 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.287 53 G C 0.756 175.665 174.900 0.016 0.000 1.018 53 G CA 1.025 46.130 45.100 0.008 0.000 0.855 53 G HN 0.471 nan 8.290 nan 0.000 0.507 54 R N 1.327 121.835 120.500 0.013 0.000 2.335 54 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 54 R C 1.607 177.936 176.300 0.049 0.000 0.940 54 R CA 0.223 56.334 56.100 0.018 0.000 1.086 54 R CB -0.415 29.882 30.300 -0.005 0.000 1.073 54 R HN 0.541 nan 8.270 nan 0.000 0.504 55 D N -0.750 119.674 120.400 0.041 0.000 2.488 55 D HA -0.170 4.470 4.640 -0.000 0.000 0.260 55 D C -0.460 175.871 176.300 0.052 0.000 1.273 55 D CA 0.086 54.102 54.000 0.027 0.000 0.912 55 D CB -0.841 39.946 40.800 -0.023 0.000 0.982 55 D HN 0.325 nan 8.370 nan 0.000 0.492 56 H N 0.789 119.851 119.070 -0.012 0.000 3.157 56 H HA 0.092 4.648 4.556 -0.000 0.000 0.260 56 H C -0.135 175.201 175.328 0.015 0.000 1.232 56 H CA 0.298 56.335 56.048 -0.017 0.000 1.488 56 H CB 0.686 30.443 29.762 -0.008 0.000 1.548 56 H HN -0.002 nan 8.280 nan 0.000 0.487 57 T N 5.938 120.366 114.554 -0.209 0.000 3.085 57 T HA 0.133 4.483 4.350 -0.000 0.000 0.264 57 T C 2.146 176.811 174.700 -0.058 0.000 1.019 57 T CA -0.361 61.731 62.100 -0.013 0.000 0.910 57 T CB 0.087 68.973 68.868 0.030 0.000 1.059 57 T HN 0.639 nan 8.240 nan 0.000 0.542 58 L N 0.457 121.386 121.223 -0.489 0.000 2.283 58 L HA -0.170 4.170 4.340 -0.000 0.000 0.217 58 L C 1.775 178.560 176.870 -0.141 0.000 1.104 58 L CA 1.594 56.223 54.840 -0.352 0.000 0.772 58 L CB -1.080 40.626 42.059 -0.588 0.000 0.899 58 L HN 0.417 nan 8.230 nan 0.000 0.439 59 F N 0.472 120.477 119.950 0.091 0.000 2.346 59 F HA -0.206 4.320 4.527 -0.000 0.000 0.301 59 F C 2.536 178.448 175.800 0.186 0.000 1.070 59 F CA 0.682 58.742 58.000 0.099 0.000 1.407 59 F CB -0.984 38.039 39.000 0.038 0.000 1.072 59 F HN 0.063 nan 8.300 nan 0.000 0.543 60 A N 1.130 124.240 122.820 0.482 0.000 2.178 60 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 60 A C 1.961 179.758 177.584 0.356 0.000 1.157 60 A CA 1.575 53.917 52.037 0.509 0.000 0.689 60 A CB -0.818 18.534 19.000 0.587 0.000 0.787 60 A HN 0.658 nan 8.150 nan 0.000 0.465 61 K N -3.611 116.896 120.400 0.177 0.000 4.353 61 K HA -0.370 3.950 4.320 -0.000 0.000 0.365 61 K C 0.932 177.240 176.600 -0.488 0.000 0.624 61 K CA 2.798 58.975 56.287 -0.183 0.000 1.576 61 K CB -2.059 30.406 32.500 -0.059 0.000 1.301 61 K HN 1.354 nan 8.250 nan 0.000 0.524 62 A N 0.095 122.716 122.820 -0.332 0.000 1.784 62 A HA 0.223 4.543 4.320 -0.000 0.000 0.185 62 A C -0.748 176.807 177.584 -0.048 0.000 1.964 62 A CA 0.578 52.476 52.037 -0.232 0.000 1.540 62 A CB 0.954 19.875 19.000 -0.132 0.000 1.588 62 A HN 0.437 nan 8.150 nan 0.000 0.320 63 D N -0.893 119.537 120.400 0.050 0.000 2.419 63 D HA 0.434 5.074 4.640 -0.000 0.000 0.219 63 D C -0.020 176.264 176.300 -0.027 0.000 1.349 63 D CA 0.692 54.698 54.000 0.010 0.000 0.964 63 D CB 0.745 41.529 40.800 -0.026 0.000 1.463 63 D HN 0.305 nan 8.370 nan 0.000 0.573 64 G N 3.131 111.848 108.800 -0.139 0.000 4.044 64 G HA2 0.316 4.276 3.960 -0.000 0.000 0.297 64 G HA3 0.316 4.276 3.960 -0.000 0.000 0.297 64 G C 0.961 175.617 174.900 -0.405 0.000 1.101 64 G CA 0.250 45.108 45.100 -0.404 0.000 0.884 64 G HN 0.546 nan 8.290 nan 0.000 0.538 65 K N -0.875 119.374 120.400 -0.251 0.000 1.804 65 K HA -0.302 4.017 4.320 -0.000 0.000 0.138 65 K C -0.225 176.278 176.600 -0.161 0.000 0.925 65 K CA 2.020 58.204 56.287 -0.171 0.000 0.308 65 K CB -1.253 31.163 32.500 -0.141 0.000 0.710 65 K HN 0.445 nan 8.250 nan 0.000 0.806 66 V N 0.992 120.833 119.914 -0.121 0.000 2.655 66 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 66 V C -0.249 175.839 176.094 -0.010 0.000 1.082 66 V CA -0.416 61.847 62.300 -0.061 0.000 0.899 66 V CB 1.798 33.599 31.823 -0.038 0.000 1.014 66 V HN 0.572 nan 8.190 nan 0.000 0.429 67 K N 2.456 122.874 120.400 0.030 0.000 2.305 67 K HA 0.643 4.963 4.320 -0.000 0.000 0.268 67 K C -1.597 175.092 176.600 0.149 0.000 1.034 67 K CA -0.691 55.663 56.287 0.111 0.000 0.879 67 K CB 2.667 35.266 32.500 0.164 0.000 1.506 67 K HN 0.406 nan 8.250 nan 0.000 0.425 68 F N 1.203 121.174 119.950 0.035 0.000 2.461 68 F HA 0.177 4.704 4.527 0.000 0.000 0.332 68 F C 1.312 177.132 175.800 0.033 0.000 1.073 68 F CA -0.154 57.863 58.000 0.028 0.000 1.017 68 F CB 1.170 40.182 39.000 0.020 0.000 1.301 68 F HN 0.698 nan 8.300 nan 0.000 0.492 69 E N 0.155 120.265 120.200 -0.151 0.000 2.515 69 E HA -0.003 4.347 4.350 -0.000 0.000 0.201 69 E C -0.350 176.340 176.600 0.151 0.000 1.071 69 E CA 0.286 56.669 56.400 -0.027 0.000 0.880 69 E CB -0.314 29.285 29.700 -0.169 0.000 0.828 69 E HN 0.196 nan 8.360 nan 0.000 0.540 70 V N 2.895 122.987 119.914 0.298 0.000 2.352 70 V HA 0.004 4.124 4.120 -0.000 0.000 0.253 70 V C 0.006 176.147 176.094 0.078 0.000 1.083 70 V CA -0.017 62.382 62.300 0.164 0.000 0.993 70 V CB -0.646 31.266 31.823 0.149 0.000 1.111 70 V HN 0.369 nan 8.190 nan 0.000 0.490 71 K N 3.041 123.447 120.400 0.011 0.000 3.939 71 K HA -0.170 4.150 4.320 -0.000 0.000 0.281 71 K C 0.435 176.888 176.600 -0.245 0.000 0.981 71 K CA 0.636 56.874 56.287 -0.080 0.000 0.833 71 K CB -1.101 31.374 32.500 -0.041 0.000 1.501 71 K HN 0.975 nan 8.250 nan 0.000 0.445 72 G N 0.501 109.099 108.800 -0.336 0.000 2.682 72 G HA2 0.637 4.597 3.960 -0.000 0.000 0.303 72 G HA3 0.637 4.597 3.960 -0.000 0.000 0.303 72 G C -3.111 171.805 174.900 0.028 0.000 1.341 72 G CA -0.847 44.184 45.100 -0.115 0.000 0.784 72 G HN 0.001 nan 8.290 nan 0.000 0.497 73 P HA 0.242 nan 4.420 nan 0.000 0.279 73 P C -0.525 176.797 177.300 0.037 0.000 1.276 73 P CA -0.524 62.579 63.100 0.004 0.000 0.801 73 P CB 0.994 32.671 31.700 -0.039 0.000 1.127 74 K N 1.554 121.961 120.400 0.011 0.000 1.871 74 K HA -0.100 4.220 4.320 -0.000 0.000 0.214 74 K C -0.056 176.552 176.600 0.014 0.000 1.145 74 K CA 0.260 56.551 56.287 0.008 0.000 1.263 74 K CB -1.678 30.817 32.500 -0.009 0.000 1.075 74 K HN 0.434 nan 8.250 nan 0.000 0.261 75 N N 1.421 120.130 118.700 0.015 0.000 2.918 75 N HA 0.107 4.847 4.740 -0.000 0.000 0.270 75 N C 0.475 175.987 175.510 0.004 0.000 1.536 75 N CA -0.795 52.260 53.050 0.009 0.000 0.877 75 N CB 1.104 39.589 38.487 -0.004 0.000 1.190 75 N HN 0.216 nan 8.380 nan 0.000 0.492 76 R N 1.926 122.469 120.500 0.072 0.000 2.148 76 R HA -0.116 4.223 4.340 -0.000 0.000 0.227 76 R C 0.277 176.722 176.300 0.242 0.000 1.103 76 R CA 0.566 56.785 56.100 0.197 0.000 0.983 76 R CB -0.027 30.387 30.300 0.189 0.000 0.874 76 R HN 0.597 nan 8.270 nan 0.000 0.451 77 K N 1.060 121.560 120.400 0.167 0.000 4.573 77 K HA -0.264 4.056 4.320 -0.000 0.000 0.252 77 K C 0.098 176.871 176.600 0.289 0.000 0.700 77 K CA 1.005 57.406 56.287 0.189 0.000 0.698 77 K CB -1.434 31.144 32.500 0.130 0.000 2.185 77 K HN 0.346 nan 8.250 nan 0.000 0.369 78 F N -0.306 119.709 119.950 0.107 0.000 2.621 78 F HA -0.377 4.150 4.527 -0.000 0.000 0.611 78 F C 0.161 176.009 175.800 0.079 0.000 0.495 78 F CA 2.010 60.053 58.000 0.073 0.000 0.699 78 F CB -1.169 37.858 39.000 0.044 0.000 1.600 78 F HN 0.483 nan 8.300 nan 0.000 0.255 79 I N 1.678 122.155 120.570 -0.154 0.000 2.496 79 I HA 0.516 4.686 4.170 -0.000 0.000 0.285 79 I C 0.648 176.723 176.117 -0.070 0.000 1.080 79 I CA -0.287 60.864 61.300 -0.249 0.000 1.404 79 I CB 0.633 38.599 38.000 -0.055 0.000 1.403 79 I HN 0.412 nan 8.210 nan 0.000 0.539 80 S N 5.536 121.128 115.700 -0.181 0.000 2.841 80 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 80 S C 1.287 175.795 174.600 -0.153 0.000 1.044 80 S CA -0.294 57.845 58.200 -0.101 0.000 0.952 80 S CB -0.052 62.982 63.200 -0.276 0.000 1.331 80 S HN 0.800 nan 8.310 nan 0.000 0.610 81 I N 0.804 121.284 120.570 -0.150 0.000 2.479 81 I HA -0.215 3.955 4.170 -0.000 0.000 0.258 81 I C 1.673 177.730 176.117 -0.101 0.000 1.165 81 I CA 2.404 63.631 61.300 -0.121 0.000 1.422 81 I CB -0.149 37.839 38.000 -0.021 0.000 1.087 81 I HN 0.878 nan 8.210 nan 0.000 0.441 82 E N -0.402 119.717 120.200 -0.135 0.000 3.730 82 E HA 0.378 4.728 4.350 -0.000 0.000 0.233 82 E C -0.379 176.063 176.600 -0.264 0.000 1.281 82 E CA 0.180 56.492 56.400 -0.147 0.000 1.519 82 E CB 0.587 30.229 29.700 -0.096 0.000 2.292 82 E HN 0.187 nan 8.360 nan 0.000 0.655 83 A N 1.194 123.833 122.820 -0.303 0.000 2.515 83 A HA 0.536 4.856 4.320 -0.000 0.000 0.298 83 A C -0.725 176.650 177.584 -0.349 0.000 1.059 83 A CA -0.637 51.099 52.037 -0.502 0.000 0.698 83 A CB 1.838 20.518 19.000 -0.535 0.000 1.289 83 A HN 0.266 nan 8.150 nan 0.000 0.404 84 E N 0.000 119.978 120.200 -0.369 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.230 56.400 -0.284 0.000 0.976 84 E CB 0.000 29.535 29.700 -0.276 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440