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 1s1i_1_0 DATA FIRST_RESID 14 DATA SEQUENCE TKKFKRHHSD RYHRVAENWR KQKGIDSVVR RRFRGNISQP KIGYGSNKKT DATA SEQUENCE KFLSPSGHKT FLVANVKDLE TLTMHTKTYA AEIAHNISAK NRVVILARAK DATA SEQUENCE ALGIKVTNP 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.702 174.700 0.003 0.000 1.109 14 T CA 0.000 62.139 62.100 0.065 0.000 1.349 14 T CB 0.000 68.920 68.868 0.087 0.000 0.612 15 K N 2.637 123.001 120.400 -0.061 0.000 2.401 15 K HA 0.144 4.464 4.320 -0.000 0.000 0.278 15 K C -0.078 176.481 176.600 -0.069 0.000 1.018 15 K CA -0.320 55.925 56.287 -0.069 0.000 0.981 15 K CB 0.607 33.053 32.500 -0.090 0.000 0.933 15 K HN 0.599 nan 8.250 nan 0.000 0.477 16 K N 5.480 125.831 120.400 -0.082 0.000 2.395 16 K HA -0.014 4.306 4.320 -0.000 0.000 0.283 16 K C -0.053 176.414 176.600 -0.221 0.000 1.068 16 K CA 0.004 56.194 56.287 -0.161 0.000 1.039 16 K CB -0.992 31.383 32.500 -0.207 0.000 0.924 16 K HN 0.344 nan 8.250 nan 0.000 0.468 17 F N 1.504 121.365 119.950 -0.148 0.000 2.459 17 F HA 0.514 5.040 4.527 -0.000 0.000 0.346 17 F C -0.100 175.720 175.800 0.033 0.000 1.128 17 F CA -0.509 57.380 58.000 -0.185 0.000 1.268 17 F CB 0.585 39.295 39.000 -0.482 0.000 1.161 17 F HN 0.272 nan 8.300 nan 0.000 0.583 18 K N 2.330 122.840 120.400 0.183 0.000 2.542 18 K HA 0.311 4.631 4.320 -0.000 0.000 0.259 18 K C -1.034 175.827 176.600 0.435 0.000 0.932 18 K CA -0.952 55.416 56.287 0.134 0.000 0.820 18 K CB 2.164 34.622 32.500 -0.070 0.000 1.345 18 K HN 0.594 nan 8.250 nan 0.000 0.432 19 R N 2.637 123.228 120.500 0.153 0.000 2.543 19 R HA 0.079 4.419 4.340 -0.000 0.000 0.277 19 R C 0.126 176.316 176.300 -0.184 0.000 1.074 19 R CA 0.015 55.978 56.100 -0.228 0.000 1.076 19 R CB 0.164 30.203 30.300 -0.435 0.000 0.993 19 R HN 0.697 nan 8.270 nan 0.000 0.459 20 H N 3.263 122.258 119.070 -0.125 0.000 2.948 20 H HA -0.021 4.534 4.556 -0.000 0.000 0.351 20 H C -0.184 175.106 175.328 -0.062 0.000 1.079 20 H CA 0.336 56.333 56.048 -0.084 0.000 1.407 20 H CB 0.307 30.055 29.762 -0.023 0.000 1.373 20 H HN 0.752 nan 8.280 nan 0.000 0.605 21 H N 0.914 119.962 119.070 -0.037 0.000 2.861 21 H HA -0.194 4.361 4.556 -0.000 0.000 0.289 21 H C 1.491 176.624 175.328 -0.324 0.000 1.176 21 H CA 1.014 56.979 56.048 -0.138 0.000 1.146 21 H CB -1.281 28.421 29.762 -0.101 0.000 1.330 21 H HN 0.795 nan 8.280 nan 0.000 0.379 22 S N -0.724 114.860 115.700 -0.194 0.000 2.406 22 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 22 S C 1.115 175.617 174.600 -0.162 0.000 1.020 22 S CA 1.018 59.087 58.200 -0.218 0.000 0.965 22 S CB 0.354 63.454 63.200 -0.166 0.000 0.798 22 S HN 0.291 nan 8.310 nan 0.000 0.488 23 D N 0.900 121.234 120.400 -0.110 0.000 2.690 23 D HA 0.250 4.889 4.640 -0.000 0.000 0.236 23 D C 1.195 177.489 176.300 -0.011 0.000 1.218 23 D CA -0.009 53.952 54.000 -0.066 0.000 0.829 23 D CB 0.314 41.079 40.800 -0.058 0.000 1.009 23 D HN 0.317 nan 8.370 nan 0.000 0.482 24 R N 0.105 120.604 120.500 -0.000 0.000 3.007 24 R HA 0.017 4.357 4.340 -0.000 0.000 0.162 24 R C -0.364 176.041 176.300 0.176 0.000 1.083 24 R CA 0.318 56.494 56.100 0.127 0.000 1.093 24 R CB 0.415 30.890 30.300 0.293 0.000 1.305 24 R HN 0.074 nan 8.270 nan 0.000 0.511 25 Y N 0.758 121.099 120.300 0.069 0.000 2.385 25 Y HA 0.320 4.869 4.550 -0.000 0.000 0.341 25 Y C 0.979 176.926 175.900 0.079 0.000 0.965 25 Y CA -0.947 57.192 58.100 0.065 0.000 1.180 25 Y CB 0.236 38.718 38.460 0.038 0.000 1.139 25 Y HN 0.321 nan 8.280 nan 0.000 0.502 26 H N 3.937 123.068 119.070 0.102 0.000 2.203 26 H HA -0.419 4.137 4.556 -0.000 0.000 0.252 26 H C 2.124 177.463 175.328 0.018 0.000 1.130 26 H CA 3.911 59.985 56.048 0.044 0.000 1.320 26 H CB 0.227 30.019 29.762 0.050 0.000 1.594 26 H HN 0.807 nan 8.280 nan 0.000 0.653 27 R N 1.210 121.873 120.500 0.270 0.000 2.127 27 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 27 R C 0.961 177.272 176.300 0.019 0.000 1.134 27 R CA 1.114 57.314 56.100 0.167 0.000 0.975 27 R CB -1.154 29.254 30.300 0.180 0.000 0.865 27 R HN 0.295 nan 8.270 nan 0.000 0.447 28 V N -0.929 118.971 119.914 -0.023 0.000 2.901 28 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 28 V C 0.399 176.414 176.094 -0.131 0.000 1.084 28 V CA -0.575 61.652 62.300 -0.122 0.000 1.184 28 V CB 0.606 32.252 31.823 -0.296 0.000 0.941 28 V HN 0.418 nan 8.190 nan 0.000 0.493 29 A N 3.470 126.222 122.820 -0.114 0.000 2.344 29 A HA 0.670 4.990 4.320 -0.000 0.000 0.307 29 A C 1.055 178.584 177.584 -0.092 0.000 1.151 29 A CA -0.099 51.880 52.037 -0.097 0.000 0.842 29 A CB 1.099 20.064 19.000 -0.057 0.000 1.350 29 A HN 1.060 nan 8.150 nan 0.000 0.459 30 E N 1.147 121.300 120.200 -0.078 0.000 2.153 30 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 30 E C -0.056 176.549 176.600 0.008 0.000 0.988 30 E CA 0.870 57.223 56.400 -0.078 0.000 0.811 30 E CB -0.818 28.810 29.700 -0.119 0.000 0.746 30 E HN 0.681 nan 8.360 nan 0.000 0.466 31 N N 1.330 120.067 118.700 0.062 0.000 2.365 31 N HA -0.165 4.575 4.740 -0.000 0.000 0.265 31 N C -0.959 174.682 175.510 0.218 0.000 1.288 31 N CA 0.169 53.335 53.050 0.193 0.000 0.869 31 N CB -0.032 38.531 38.487 0.127 0.000 1.071 31 N HN 0.286 nan 8.380 nan 0.000 0.480 32 W N 3.668 125.108 121.300 0.233 0.000 2.303 32 W HA 0.367 5.027 4.660 -0.000 0.000 0.334 32 W C 0.468 177.058 176.519 0.117 0.000 1.197 32 W CA -0.672 56.804 57.345 0.218 0.000 1.262 32 W CB 0.819 30.606 29.460 0.544 0.000 1.153 32 W HN 0.728 nan 8.180 nan 0.000 0.596 33 R N 2.490 122.414 120.500 -0.959 0.000 2.909 33 R HA 0.504 4.844 4.340 -0.000 0.000 0.262 33 R C -0.762 174.410 176.300 -1.880 0.000 1.095 33 R CA -1.135 54.428 56.100 -0.895 0.000 0.965 33 R CB 0.575 30.640 30.300 -0.391 0.000 1.300 33 R HN 0.173 nan 8.270 nan 0.000 0.442 34 K N 1.143 121.081 120.400 -0.771 0.000 2.132 34 K HA 0.114 4.434 4.320 -0.000 0.000 0.240 34 K C -0.107 176.306 176.600 -0.311 0.000 1.036 34 K CA -0.258 55.770 56.287 -0.432 0.000 0.888 34 K CB 0.452 32.922 32.500 -0.049 0.000 1.071 34 K HN 0.606 nan 8.250 nan 0.000 0.502 35 Q N 0.188 119.939 119.800 -0.081 0.000 2.221 35 Q HA 0.359 4.699 4.340 -0.000 0.000 0.242 35 Q C -0.476 175.538 176.000 0.024 0.000 0.940 35 Q CA -0.781 55.041 55.803 0.032 0.000 0.896 35 Q CB 0.452 29.160 28.738 -0.049 0.000 1.226 35 Q HN 0.209 nan 8.270 nan 0.000 0.463 36 K N 0.448 120.881 120.400 0.054 0.000 2.295 36 K HA 0.370 4.690 4.320 -0.000 0.000 0.270 36 K C 1.188 177.794 176.600 0.010 0.000 1.011 36 K CA 0.715 57.021 56.287 0.031 0.000 0.953 36 K CB 0.494 33.021 32.500 0.045 0.000 0.956 36 K HN 0.763 nan 8.250 nan 0.000 0.477 37 G N 3.884 112.692 108.800 0.013 0.000 2.422 37 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 37 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 37 G C 0.681 175.586 174.900 0.009 0.000 1.146 37 G CA 0.331 45.439 45.100 0.012 0.000 0.769 37 G HN 0.703 nan 8.290 nan 0.000 0.547 38 I N 1.230 121.805 120.570 0.008 0.000 2.932 38 I HA -0.044 4.125 4.170 -0.000 0.000 0.295 38 I C -0.450 175.670 176.117 0.004 0.000 1.227 38 I CA -0.618 60.686 61.300 0.007 0.000 1.429 38 I CB 0.495 38.499 38.000 0.008 0.000 1.339 38 I HN 0.022 nan 8.210 nan 0.000 0.589 39 D N 5.411 125.815 120.400 0.008 0.000 2.518 39 D HA -0.033 4.606 4.640 -0.000 0.000 0.270 39 D C 0.158 176.464 176.300 0.009 0.000 1.338 39 D CA 0.680 54.688 54.000 0.014 0.000 0.983 39 D CB -0.042 40.767 40.800 0.015 0.000 1.126 39 D HN 0.521 nan 8.370 nan 0.000 0.543 40 S N 0.843 116.538 115.700 -0.008 0.000 2.474 40 S HA 0.284 4.754 4.470 -0.000 0.000 0.224 40 S C 0.845 175.401 174.600 -0.074 0.000 1.209 40 S CA -0.189 57.979 58.200 -0.054 0.000 1.212 40 S CB 0.637 63.761 63.200 -0.126 0.000 1.137 40 S HN 0.273 nan 8.310 nan 0.000 0.446 41 V N 0.623 120.576 119.914 0.066 0.000 0.629 41 V HA -0.389 3.731 4.120 -0.000 0.000 0.092 41 V C 1.791 177.801 176.094 -0.140 0.000 1.516 41 V CA 2.765 65.178 62.300 0.188 0.000 3.288 41 V CB -1.864 30.052 31.823 0.154 0.000 0.553 41 V HN 0.886 nan 8.190 nan 0.000 0.561 42 V N 1.792 121.603 119.914 -0.171 0.000 2.343 42 V HA -0.017 4.103 4.120 -0.000 0.000 0.247 42 V C 1.752 177.781 176.094 -0.108 0.000 1.051 42 V CA 2.697 64.904 62.300 -0.156 0.000 1.036 42 V CB -0.450 31.321 31.823 -0.085 0.000 0.654 42 V HN 0.906 nan 8.190 nan 0.000 0.451 43 R N 0.928 121.373 120.500 -0.092 0.000 2.738 43 R HA 0.226 4.566 4.340 -0.000 0.000 0.268 43 R C 0.134 176.421 176.300 -0.022 0.000 1.062 43 R CA 0.032 56.114 56.100 -0.030 0.000 1.158 43 R CB -0.124 30.167 30.300 -0.015 0.000 1.046 43 R HN 0.553 nan 8.270 nan 0.000 0.493 44 R N 2.096 122.601 120.500 0.008 0.000 2.532 44 R HA -0.201 4.139 4.340 -0.000 0.000 0.317 44 R C 0.757 177.045 176.300 -0.020 0.000 1.026 44 R CA 1.005 57.124 56.100 0.033 0.000 0.846 44 R CB -1.217 29.133 30.300 0.084 0.000 2.375 44 R HN 0.922 nan 8.270 nan 0.000 0.497 45 R N 2.707 123.193 120.500 -0.022 0.000 2.211 45 R HA -0.189 4.150 4.340 -0.000 0.000 0.240 45 R C 0.633 176.857 176.300 -0.127 0.000 1.144 45 R CA 1.637 57.701 56.100 -0.060 0.000 0.992 45 R CB -0.707 29.586 30.300 -0.012 0.000 0.869 45 R HN 0.532 nan 8.270 nan 0.000 0.462 46 F N 1.927 121.881 119.950 0.007 0.000 2.259 46 F HA -0.137 4.390 4.527 -0.000 0.000 0.429 46 F C 0.063 175.864 175.800 0.003 0.000 0.880 46 F CA -0.984 57.019 58.000 0.005 0.000 1.107 46 F CB 0.014 39.016 39.000 0.003 0.000 0.851 46 F HN -0.123 nan 8.300 nan 0.000 0.536 47 R N 3.083 123.609 120.500 0.044 0.000 2.758 47 R HA 0.398 4.738 4.340 -0.000 0.000 0.263 47 R C 1.375 177.705 176.300 0.050 0.000 1.010 47 R CA 0.843 56.957 56.100 0.024 0.000 1.114 47 R CB -0.218 30.096 30.300 0.025 0.000 0.985 47 R HN 1.180 nan 8.270 nan 0.000 0.439 48 G N 1.195 110.006 108.800 0.018 0.000 2.313 48 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.215 48 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.215 48 G C 0.893 175.791 174.900 -0.004 0.000 1.023 48 G CA 0.277 45.389 45.100 0.020 0.000 0.626 48 G HN 0.640 nan 8.290 nan 0.000 0.503 49 N N 2.438 121.120 118.700 -0.029 0.000 2.216 49 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 49 N C 1.478 176.967 175.510 -0.035 0.000 1.017 49 N CA 1.334 54.349 53.050 -0.060 0.000 0.861 49 N CB -0.533 37.871 38.487 -0.139 0.000 0.986 49 N HN 1.769 nan 8.380 nan 0.000 0.428 50 I N -2.365 118.187 120.570 -0.031 0.000 6.173 50 I HA -0.293 3.877 4.170 -0.000 0.000 0.126 50 I C -0.404 175.715 176.117 0.004 0.000 1.365 50 I CA 0.218 61.505 61.300 -0.021 0.000 2.531 50 I CB -1.835 36.150 38.000 -0.026 0.000 2.545 50 I HN 0.406 nan 8.210 nan 0.000 0.297 51 S N 2.341 118.037 115.700 -0.007 0.000 4.960 51 S HA 0.018 4.488 4.470 -0.000 0.000 0.215 51 S C -0.220 174.367 174.600 -0.022 0.000 1.226 51 S CA 0.351 58.553 58.200 0.005 0.000 1.627 51 S CB -0.496 62.812 63.200 0.181 0.000 1.477 51 S HN 1.685 nan 8.310 nan 0.000 0.335 52 Q N 1.801 121.645 119.800 0.073 0.000 2.457 52 Q HA -0.126 4.214 4.340 -0.000 0.000 0.333 52 Q C -2.671 173.289 176.000 -0.068 0.000 1.448 52 Q CA 0.799 56.644 55.803 0.070 0.000 0.891 52 Q CB -1.159 27.609 28.738 0.050 0.000 1.142 52 Q HN 0.456 nan 8.270 nan 0.000 0.375 53 P HA 0.025 nan 4.420 nan 0.000 0.262 53 P C -0.301 176.940 177.300 -0.098 0.000 1.182 53 P CA 0.758 63.628 63.100 -0.384 0.000 0.761 53 P CB 0.549 31.779 31.700 -0.783 0.000 0.795 54 K N 2.992 123.457 120.400 0.110 0.000 2.536 54 K HA 0.371 4.690 4.320 -0.000 0.000 0.269 54 K C -0.169 176.517 176.600 0.143 0.000 0.965 54 K CA -1.361 54.986 56.287 0.101 0.000 0.860 54 K CB 0.698 33.234 32.500 0.059 0.000 1.423 54 K HN 0.336 nan 8.250 nan 0.000 0.438 55 I N -1.198 119.377 120.570 0.010 0.000 2.872 55 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 55 I C 1.080 177.177 176.117 -0.033 0.000 1.216 55 I CA 1.373 62.629 61.300 -0.074 0.000 1.424 55 I CB -0.055 37.902 38.000 -0.072 0.000 1.351 55 I HN 0.993 nan 8.210 nan 0.000 0.592 56 G N 3.597 112.347 108.800 -0.084 0.000 2.231 56 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 56 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 56 G C -0.061 174.846 174.900 0.012 0.000 0.996 56 G CA -0.057 45.028 45.100 -0.025 0.000 0.645 56 G HN 1.366 nan 8.290 nan 0.000 0.498 57 Y N 0.733 120.997 120.300 -0.059 0.000 2.342 57 Y HA 0.609 5.159 4.550 -0.000 0.000 0.338 57 Y C 0.930 176.796 175.900 -0.056 0.000 0.965 57 Y CA -0.780 57.286 58.100 -0.056 0.000 1.159 57 Y CB 1.218 39.639 38.460 -0.065 0.000 1.157 57 Y HN 1.591 nan 8.280 nan 0.000 0.486 58 G N 2.068 110.820 108.800 -0.080 0.000 2.562 58 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.250 58 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.250 58 G C 0.096 174.881 174.900 -0.191 0.000 1.269 58 G CA -0.276 44.754 45.100 -0.116 0.000 0.919 58 G HN 1.706 nan 8.290 nan 0.000 0.574 59 S N -0.714 114.884 115.700 -0.171 0.000 3.608 59 S HA -0.220 4.250 4.470 -0.000 0.000 0.382 59 S C 0.522 175.059 174.600 -0.106 0.000 0.945 59 S CA 1.658 59.771 58.200 -0.144 0.000 1.256 59 S CB -1.906 61.178 63.200 -0.194 0.000 0.913 59 S HN 1.991 nan 8.310 nan 0.000 0.518 60 N N 0.439 119.091 118.700 -0.081 0.000 2.454 60 N HA 0.363 5.103 4.740 -0.000 0.000 0.254 60 N C -0.085 175.379 175.510 -0.077 0.000 1.228 60 N CA -0.681 52.327 53.050 -0.070 0.000 0.900 60 N CB 0.494 38.946 38.487 -0.058 0.000 1.089 60 N HN 0.369 nan 8.380 nan 0.000 0.449 61 K N 0.813 121.171 120.400 -0.070 0.000 2.219 61 K HA 0.139 4.459 4.320 -0.000 0.000 0.258 61 K C 0.217 176.765 176.600 -0.087 0.000 1.008 61 K CA -0.455 55.789 56.287 -0.072 0.000 0.928 61 K CB 0.666 33.133 32.500 -0.056 0.000 0.983 61 K HN 0.853 nan 8.250 nan 0.000 0.484 62 K N -1.751 118.586 120.400 -0.105 0.000 3.495 62 K HA -0.225 4.094 4.320 -0.000 0.000 0.315 62 K C -0.504 175.990 176.600 -0.177 0.000 1.301 62 K CA 2.277 58.485 56.287 -0.131 0.000 0.985 62 K CB -2.866 29.578 32.500 -0.093 0.000 1.244 62 K HN 0.731 nan 8.250 nan 0.000 0.433 63 T N -0.179 114.269 114.554 -0.176 0.000 3.714 63 T HA 0.168 4.518 4.350 -0.000 0.000 0.309 63 T C 0.760 175.351 174.700 -0.182 0.000 0.958 63 T CA -0.233 61.753 62.100 -0.190 0.000 1.010 63 T CB 0.530 69.326 68.868 -0.121 0.000 1.202 63 T HN 0.355 nan 8.240 nan 0.000 0.476 64 K N 2.019 122.294 120.400 -0.209 0.000 2.002 64 K HA -0.025 4.295 4.320 -0.000 0.000 0.209 64 K C 0.488 177.076 176.600 -0.020 0.000 1.048 64 K CA 1.220 57.454 56.287 -0.089 0.000 0.930 64 K CB -0.806 31.696 32.500 0.003 0.000 0.714 64 K HN 0.541 nan 8.250 nan 0.000 0.438 65 F N 0.481 120.405 119.950 -0.042 0.000 2.375 65 F HA 0.704 5.231 4.527 -0.000 0.000 0.361 65 F C -0.763 175.033 175.800 -0.008 0.000 1.117 65 F CA -1.786 56.190 58.000 -0.041 0.000 1.037 65 F CB 1.075 40.022 39.000 -0.088 0.000 1.192 65 F HN -0.073 nan 8.300 nan 0.000 0.452 66 L N 2.249 123.492 121.223 0.034 0.000 2.506 66 L HA 0.586 4.926 4.340 -0.000 0.000 0.257 66 L C -0.395 176.512 176.870 0.061 0.000 0.964 66 L CA -0.373 54.471 54.840 0.007 0.000 0.836 66 L CB 2.269 44.278 42.059 -0.083 0.000 1.384 66 L HN 0.732 nan 8.230 nan 0.000 0.410 67 S N 3.591 119.345 115.700 0.090 0.000 2.579 67 S HA 0.336 4.806 4.470 -0.000 0.000 0.275 67 S C -1.612 173.008 174.600 0.033 0.000 1.345 67 S CA -0.596 57.657 58.200 0.090 0.000 1.031 67 S CB 0.740 64.024 63.200 0.141 0.000 0.892 67 S HN 0.669 nan 8.310 nan 0.000 0.529 68 P HA -0.049 nan 4.420 nan 0.000 0.221 68 P C 1.108 178.392 177.300 -0.027 0.000 1.145 68 P CA 0.993 64.095 63.100 0.003 0.000 0.795 68 P CB -0.100 31.609 31.700 0.016 0.000 0.775 69 S N -0.834 114.857 115.700 -0.016 0.000 2.419 69 S HA 0.098 4.568 4.470 -0.000 0.000 0.233 69 S C 1.808 176.236 174.600 -0.287 0.000 1.016 69 S CA 1.403 59.552 58.200 -0.084 0.000 0.974 69 S CB -0.899 62.355 63.200 0.090 0.000 0.786 69 S HN 0.448 nan 8.310 nan 0.000 0.492 70 G N 0.682 109.359 108.800 -0.206 0.000 2.179 70 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 70 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 70 G C -0.198 174.562 174.900 -0.234 0.000 0.990 70 G CA -0.339 44.626 45.100 -0.225 0.000 0.646 70 G HN 0.561 nan 8.290 nan 0.000 0.517 71 H N 0.725 119.808 119.070 0.022 0.000 2.552 71 H HA 0.452 5.008 4.556 -0.000 0.000 0.311 71 H C 0.330 175.696 175.328 0.064 0.000 1.071 71 H CA -0.506 55.562 56.048 0.033 0.000 1.307 71 H CB 1.359 31.145 29.762 0.039 0.000 1.416 71 H HN 0.032 nan 8.280 nan 0.000 0.464 72 K N 2.281 122.783 120.400 0.171 0.000 2.430 72 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 72 K C 0.023 176.787 176.600 0.273 0.000 1.063 72 K CA 0.140 56.566 56.287 0.231 0.000 1.071 72 K CB 0.106 32.737 32.500 0.218 0.000 0.899 72 K HN 0.666 nan 8.250 nan 0.000 0.473 73 T N 2.183 116.953 114.554 0.360 0.000 2.991 73 T HA 0.645 4.995 4.350 -0.000 0.000 0.347 73 T C -0.561 174.378 174.700 0.397 0.000 1.122 73 T CA -0.944 61.324 62.100 0.279 0.000 1.062 73 T CB -0.417 68.579 68.868 0.213 0.000 1.043 73 T HN 0.376 nan 8.240 nan 0.000 0.491 74 F N 0.861 120.885 119.950 0.123 0.000 2.711 74 F HA 0.739 5.265 4.527 -0.000 0.000 0.313 74 F C -1.141 174.725 175.800 0.109 0.000 1.141 74 F CA -2.295 55.767 58.000 0.103 0.000 0.941 74 F CB 0.713 39.756 39.000 0.072 0.000 1.349 74 F HN 0.464 nan 8.300 nan 0.000 0.464 75 L N 1.363 122.788 121.223 0.336 0.000 4.625 75 L HA -0.109 4.230 4.340 -0.000 0.000 0.580 75 L C -0.993 175.921 176.870 0.073 0.000 1.001 75 L CA 0.192 55.156 54.840 0.206 0.000 0.521 75 L CB -0.755 41.476 42.059 0.286 0.000 0.337 75 L HN 0.656 nan 8.230 nan 0.000 1.151 76 V N 2.955 122.897 119.914 0.048 0.000 2.555 76 V HA 0.586 4.706 4.120 -0.000 0.000 0.283 76 V C 0.145 176.238 176.094 -0.001 0.000 1.020 76 V CA 0.201 62.507 62.300 0.009 0.000 0.883 76 V CB 1.673 33.500 31.823 0.007 0.000 1.030 76 V HN 0.813 nan 8.190 nan 0.000 0.448 77 A N 4.171 126.984 122.820 -0.011 0.000 3.258 77 A HA 0.851 5.170 4.320 -0.000 0.000 0.318 77 A C -0.163 177.407 177.584 -0.024 0.000 0.990 77 A CA -0.165 51.859 52.037 -0.022 0.000 0.885 77 A CB 0.170 19.153 19.000 -0.029 0.000 1.090 77 A HN 0.777 nan 8.150 nan 0.000 0.479 78 N N -1.013 117.672 118.700 -0.024 0.000 3.169 78 N HA -0.035 4.705 4.740 -0.000 0.000 0.308 78 N C -1.947 173.546 175.510 -0.028 0.000 1.252 78 N CA 0.165 53.200 53.050 -0.025 0.000 0.776 78 N CB 0.156 38.626 38.487 -0.029 0.000 1.759 78 N HN 0.313 nan 8.380 nan 0.000 0.330 79 V N 1.926 121.821 119.914 -0.032 0.000 2.554 79 V HA 0.506 4.626 4.120 -0.000 0.000 0.258 79 V C 0.308 176.377 176.094 -0.043 0.000 0.919 79 V CA -0.295 61.983 62.300 -0.036 0.000 0.910 79 V CB 1.014 32.820 31.823 -0.029 0.000 1.100 79 V HN 0.732 nan 8.190 nan 0.000 0.491 80 K N 1.603 121.970 120.400 -0.056 0.000 2.350 80 K HA -0.001 4.319 4.320 -0.000 0.000 0.160 80 K C 1.253 177.797 176.600 -0.093 0.000 1.946 80 K CA 1.072 57.320 56.287 -0.066 0.000 1.138 80 K CB 0.466 32.935 32.500 -0.051 0.000 1.916 80 K HN 0.586 nan 8.250 nan 0.000 0.522 81 D N 1.507 121.857 120.400 -0.084 0.000 2.219 81 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 81 D C 0.886 177.092 176.300 -0.156 0.000 0.970 81 D CA 0.438 54.377 54.000 -0.100 0.000 0.851 81 D CB -0.155 40.609 40.800 -0.060 0.000 0.943 81 D HN 0.216 nan 8.370 nan 0.000 0.488 82 L N 0.009 121.154 121.223 -0.131 0.000 2.265 82 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 82 L C 0.040 176.812 176.870 -0.163 0.000 1.033 82 L CA -0.804 53.941 54.840 -0.158 0.000 0.814 82 L CB 1.491 43.495 42.059 -0.091 0.000 1.203 82 L HN -0.116 nan 8.230 nan 0.000 0.423 83 E N 1.480 121.534 120.200 -0.242 0.000 3.055 83 E HA 0.208 4.557 4.350 -0.000 0.000 0.224 83 E C -0.336 176.158 176.600 -0.177 0.000 0.662 83 E CA -0.684 55.602 56.400 -0.189 0.000 1.557 83 E CB -0.298 29.273 29.700 -0.213 0.000 1.888 83 E HN 0.408 nan 8.360 nan 0.000 0.399 84 T N 1.746 116.214 114.554 -0.143 0.000 3.121 84 T HA 0.354 4.704 4.350 -0.000 0.000 0.256 84 T C 0.098 174.739 174.700 -0.098 0.000 0.942 84 T CA -0.399 61.650 62.100 -0.084 0.000 1.158 84 T CB -1.811 67.035 68.868 -0.037 0.000 0.963 84 T HN 0.307 nan 8.240 nan 0.000 0.660 85 L N 2.678 123.849 121.223 -0.087 0.000 2.346 85 L HA 0.838 5.178 4.340 -0.000 0.000 0.276 85 L C -0.161 176.778 176.870 0.115 0.000 1.006 85 L CA -0.904 53.961 54.840 0.041 0.000 0.817 85 L CB 2.123 44.151 42.059 -0.051 0.000 1.272 85 L HN 0.233 nan 8.230 nan 0.000 0.421 86 T N 4.048 118.716 114.554 0.191 0.000 2.797 86 T HA 0.398 4.748 4.350 -0.000 0.000 0.279 86 T C -0.182 174.616 174.700 0.163 0.000 0.991 86 T CA -0.593 61.617 62.100 0.182 0.000 0.979 86 T CB 1.112 70.103 68.868 0.206 0.000 0.943 86 T HN 0.689 nan 8.240 nan 0.000 0.444 87 M N 5.614 125.269 119.600 0.092 0.000 2.852 87 M HA 0.294 4.774 4.480 -0.000 0.000 0.321 87 M C -1.086 175.125 176.300 -0.149 0.000 1.337 87 M CA 0.325 55.602 55.300 -0.040 0.000 1.406 87 M CB -1.055 31.470 32.600 -0.124 0.000 1.152 87 M HN 0.912 nan 8.290 nan 0.000 0.508 88 H N 0.435 119.508 119.070 0.006 0.000 3.768 88 H HA 0.252 4.808 4.556 -0.000 0.000 0.124 88 H C 0.333 175.709 175.328 0.079 0.000 1.168 88 H CA 0.872 56.939 56.048 0.032 0.000 0.988 88 H CB 0.645 30.425 29.762 0.029 0.000 1.149 88 H HN 0.473 nan 8.280 nan 0.000 0.251 89 T N 0.848 115.542 114.554 0.233 0.000 3.326 89 T HA 0.212 4.562 4.350 -0.000 0.000 0.274 89 T C -0.201 174.578 174.700 0.132 0.000 1.608 89 T CA -0.428 61.777 62.100 0.175 0.000 1.433 89 T CB -0.463 68.469 68.868 0.106 0.000 1.034 89 T HN 0.635 nan 8.240 nan 0.000 0.694 90 K N -0.762 119.726 120.400 0.146 0.000 3.012 90 K HA -0.272 4.048 4.320 -0.000 0.000 0.259 90 K C 0.524 177.121 176.600 -0.004 0.000 0.989 90 K CA 1.495 57.841 56.287 0.099 0.000 0.728 90 K CB -2.783 29.816 32.500 0.164 0.000 1.260 90 K HN 0.425 nan 8.250 nan 0.000 0.480 91 T N -0.207 114.331 114.554 -0.026 0.000 2.708 91 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 91 T C 0.116 174.501 174.700 -0.525 0.000 1.037 91 T CA 1.627 63.604 62.100 -0.205 0.000 1.146 91 T CB -0.251 68.561 68.868 -0.093 0.000 0.865 91 T HN 0.482 nan 8.240 nan 0.000 0.435 92 Y N 0.176 120.447 120.300 -0.048 0.000 2.349 92 Y HA 0.604 5.154 4.550 -0.000 0.000 0.324 92 Y C -0.321 175.538 175.900 -0.069 0.000 1.005 92 Y CA -1.408 56.623 58.100 -0.115 0.000 1.240 92 Y CB 1.147 39.529 38.460 -0.130 0.000 1.117 92 Y HN 0.045 nan 8.280 nan 0.000 0.463 93 A N 2.530 125.380 122.820 0.050 0.000 2.256 93 A HA 0.822 5.142 4.320 -0.000 0.000 0.317 93 A C 0.017 177.628 177.584 0.044 0.000 1.318 93 A CA -0.493 51.561 52.037 0.029 0.000 0.894 93 A CB 0.008 19.029 19.000 0.035 0.000 1.165 93 A HN 0.786 nan 8.150 nan 0.000 0.525 94 A N 2.364 125.199 122.820 0.026 0.000 2.371 94 A HA 0.593 4.912 4.320 -0.000 0.000 0.257 94 A C 0.196 177.807 177.584 0.045 0.000 1.089 94 A CA -0.110 51.946 52.037 0.032 0.000 0.794 94 A CB 0.301 19.305 19.000 0.008 0.000 1.029 94 A HN 0.868 nan 8.150 nan 0.000 0.488 95 E N 1.144 121.383 120.200 0.065 0.000 2.290 95 E HA 0.461 4.811 4.350 -0.000 0.000 0.274 95 E C -1.644 174.993 176.600 0.060 0.000 0.889 95 E CA -0.718 55.726 56.400 0.074 0.000 0.760 95 E CB 1.479 31.247 29.700 0.113 0.000 1.206 95 E HN 0.592 nan 8.360 nan 0.000 0.419 96 I N 3.414 124.012 120.570 0.045 0.000 2.428 96 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 96 I C -0.173 175.966 176.117 0.037 0.000 1.019 96 I CA 0.017 61.335 61.300 0.030 0.000 1.351 96 I CB 1.013 39.026 38.000 0.022 0.000 1.412 96 I HN 0.633 nan 8.210 nan 0.000 0.513 97 A N 6.995 129.818 122.820 0.006 0.000 2.313 97 A HA 0.329 4.649 4.320 -0.000 0.000 0.261 97 A C 0.109 177.675 177.584 -0.029 0.000 1.090 97 A CA -0.329 51.690 52.037 -0.030 0.000 0.807 97 A CB -0.024 18.891 19.000 -0.142 0.000 1.055 97 A HN 0.891 nan 8.150 nan 0.000 0.492 98 H N -0.238 118.848 119.070 0.026 0.000 2.660 98 H HA 0.177 4.733 4.556 -0.000 0.000 0.374 98 H C 0.301 175.640 175.328 0.018 0.000 1.291 98 H CA 0.506 56.567 56.048 0.020 0.000 1.437 98 H CB 0.224 29.997 29.762 0.018 0.000 1.509 98 H HN 0.859 nan 8.280 nan 0.000 0.614 99 N N -0.887 117.843 118.700 0.050 0.000 2.776 99 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 99 N C -0.668 174.804 175.510 -0.063 0.000 1.111 99 N CA 0.878 53.910 53.050 -0.031 0.000 0.711 99 N CB -1.264 37.136 38.487 -0.145 0.000 1.065 99 N HN 0.644 nan 8.380 nan 0.000 0.556 100 I N -3.465 117.090 120.570 -0.026 0.000 2.707 100 I HA 0.537 4.707 4.170 -0.000 0.000 0.309 100 I C 1.485 177.602 176.117 -0.000 0.000 1.001 100 I CA -0.595 60.693 61.300 -0.020 0.000 1.129 100 I CB 0.986 38.979 38.000 -0.012 0.000 1.308 100 I HN -0.022 nan 8.210 nan 0.000 0.466 101 S N 3.000 118.699 115.700 -0.002 0.000 2.365 101 S HA 0.196 4.666 4.470 -0.000 0.000 0.221 101 S C 0.918 175.524 174.600 0.009 0.000 1.037 101 S CA 2.023 60.225 58.200 0.003 0.000 1.060 101 S CB -0.310 62.890 63.200 0.000 0.000 0.974 101 S HN 1.179 nan 8.310 nan 0.000 0.427 102 A N 0.226 123.051 122.820 0.008 0.000 3.705 102 A HA 0.365 4.684 4.320 -0.000 0.000 0.256 102 A C 0.629 178.218 177.584 0.008 0.000 0.983 102 A CA 0.106 52.149 52.037 0.011 0.000 0.545 102 A CB -0.429 18.577 19.000 0.010 0.000 1.717 102 A HN 0.101 nan 8.150 nan 0.000 0.845 103 K N 0.975 121.379 120.400 0.007 0.000 2.002 103 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 103 K C 0.026 176.628 176.600 0.003 0.000 1.048 103 K CA 1.629 57.920 56.287 0.005 0.000 0.930 103 K CB -1.042 31.461 32.500 0.005 0.000 0.714 103 K HN 0.469 nan 8.250 nan 0.000 0.438 104 N N 2.374 121.075 118.700 0.002 0.000 2.406 104 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 104 N C 0.253 175.763 175.510 -0.000 0.000 1.203 104 N CA 0.256 53.306 53.050 0.000 0.000 0.945 104 N CB 1.023 39.510 38.487 0.001 0.000 1.165 104 N HN 0.218 nan 8.380 nan 0.000 0.485 105 R N 0.102 120.600 120.500 -0.002 0.000 1.166 105 R HA -0.121 4.219 4.340 -0.000 0.000 0.011 105 R C -0.346 175.951 176.300 -0.004 0.000 0.961 105 R CA 0.476 56.573 56.100 -0.004 0.000 1.989 105 R CB -1.127 29.170 30.300 -0.004 0.000 0.120 105 R HN 0.248 nan 8.270 nan 0.000 0.732 106 V N 3.918 123.832 119.914 -0.001 0.000 2.054 106 V HA 0.146 4.266 4.120 -0.000 0.000 0.243 106 V C 1.249 177.343 176.094 0.000 0.000 1.480 106 V CA 0.897 63.197 62.300 0.000 0.000 1.440 106 V CB -0.351 31.475 31.823 0.005 0.000 1.489 106 V HN 0.399 nan 8.190 nan 0.000 0.502 107 V N 1.077 120.989 119.914 -0.003 0.000 3.930 107 V HA 0.427 4.547 4.120 -0.000 0.000 0.172 107 V C 0.669 176.759 176.094 -0.006 0.000 1.399 107 V CA 0.003 62.301 62.300 -0.003 0.000 1.191 107 V CB 0.529 32.351 31.823 -0.002 0.000 1.204 107 V HN 0.320 nan 8.190 nan 0.000 0.584 108 I N 1.894 122.460 120.570 -0.007 0.000 2.243 108 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 108 I C -0.117 175.993 176.117 -0.012 0.000 1.140 108 I CA 0.426 61.721 61.300 -0.010 0.000 1.289 108 I CB 0.342 38.336 38.000 -0.010 0.000 1.498 108 I HN 0.384 nan 8.210 nan 0.000 0.561 109 L N 4.355 125.571 121.223 -0.012 0.000 1.362 109 L HA 0.246 4.586 4.340 -0.000 0.000 0.100 109 L C 0.948 177.811 176.870 -0.012 0.000 1.446 109 L CA 0.492 55.325 54.840 -0.013 0.000 1.142 109 L CB -0.687 41.367 42.059 -0.008 0.000 2.348 109 L HN 0.410 nan 8.230 nan 0.000 0.458 110 A N 0.141 122.956 122.820 -0.008 0.000 2.310 110 A HA 0.399 4.718 4.320 -0.000 0.000 0.260 110 A C 1.042 178.620 177.584 -0.010 0.000 1.112 110 A CA 1.006 53.038 52.037 -0.008 0.000 0.804 110 A CB 0.339 19.336 19.000 -0.004 0.000 1.081 110 A HN 0.497 nan 8.150 nan 0.000 0.499 111 R N -2.136 118.358 120.500 -0.011 0.000 3.963 111 R HA -0.221 4.119 4.340 -0.000 0.000 0.394 111 R C 1.052 177.343 176.300 -0.015 0.000 1.131 111 R CA 2.237 58.329 56.100 -0.012 0.000 1.059 111 R CB -2.193 28.101 30.300 -0.010 0.000 1.614 111 R HN 1.420 nan 8.270 nan 0.000 0.546 112 A N 0.866 123.675 122.820 -0.017 0.000 1.930 112 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 112 A C 0.711 178.282 177.584 -0.021 0.000 1.175 112 A CA 1.456 53.481 52.037 -0.021 0.000 0.627 112 A CB -0.451 18.535 19.000 -0.023 0.000 0.815 112 A HN 0.520 nan 8.150 nan 0.000 0.443 113 K N -0.063 120.325 120.400 -0.021 0.000 2.466 113 K HA 0.398 4.718 4.320 -0.000 0.000 0.278 113 K C 0.085 176.674 176.600 -0.018 0.000 1.048 113 K CA 0.807 57.081 56.287 -0.022 0.000 1.088 113 K CB 0.091 32.578 32.500 -0.021 0.000 0.884 113 K HN 0.894 nan 8.250 nan 0.000 0.478 114 A N 2.362 125.172 122.820 -0.017 0.000 3.511 114 A HA 0.076 4.396 4.320 -0.000 0.000 0.088 114 A C -0.985 176.593 177.584 -0.009 0.000 1.312 114 A CA -0.344 51.686 52.037 -0.012 0.000 1.300 114 A CB -0.230 18.763 19.000 -0.012 0.000 1.019 114 A HN 0.420 nan 8.150 nan 0.000 0.470 115 L N 2.206 123.425 121.223 -0.007 0.000 2.525 115 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 115 L C 1.336 178.202 176.870 -0.006 0.000 1.218 115 L CA 1.257 56.098 54.840 0.002 0.000 0.878 115 L CB -0.596 41.463 42.059 0.001 0.000 1.127 115 L HN 0.891 nan 8.230 nan 0.000 0.492 116 G N 5.879 114.679 108.800 -0.000 0.000 2.404 116 G HA2 0.381 4.340 3.960 -0.000 0.000 0.289 116 G HA3 0.381 4.340 3.960 -0.000 0.000 0.289 116 G C -0.001 174.870 174.900 -0.047 0.000 1.074 116 G CA -0.111 44.961 45.100 -0.046 0.000 1.210 116 G HN 0.510 nan 8.290 nan 0.000 0.434 117 I N -0.169 120.370 120.570 -0.051 0.000 2.571 117 I HA 0.667 4.837 4.170 -0.000 0.000 0.289 117 I C -1.180 174.899 176.117 -0.063 0.000 1.115 117 I CA -2.154 59.116 61.300 -0.049 0.000 1.045 117 I CB 1.848 39.833 38.000 -0.025 0.000 1.238 117 I HN 0.192 nan 8.210 nan 0.000 0.424 118 K N 4.473 124.819 120.400 -0.091 0.000 2.156 118 K HA 0.658 4.978 4.320 -0.000 0.000 0.271 118 K C -1.322 175.244 176.600 -0.055 0.000 0.995 118 K CA -0.548 55.688 56.287 -0.085 0.000 0.890 118 K CB 1.640 34.063 32.500 -0.130 0.000 1.073 118 K HN 0.615 nan 8.250 nan 0.000 0.454 119 V N 3.540 123.436 119.914 -0.031 0.000 2.630 119 V HA 0.424 4.544 4.120 -0.000 0.000 0.305 119 V C 0.207 176.302 176.094 0.001 0.000 1.046 119 V CA -0.282 62.012 62.300 -0.009 0.000 0.934 119 V CB 1.688 33.509 31.823 -0.002 0.000 1.003 119 V HN 1.044 nan 8.190 nan 0.000 0.451 120 T N 3.860 118.427 114.554 0.021 0.000 2.889 120 T HA 0.180 4.530 4.350 -0.000 0.000 0.340 120 T C 0.435 175.152 174.700 0.029 0.000 1.145 120 T CA -0.173 61.947 62.100 0.032 0.000 0.986 120 T CB 0.109 69.010 68.868 0.054 0.000 1.461 120 T HN 1.008 nan 8.240 nan 0.000 0.541 121 N N 2.189 120.909 118.700 0.034 0.000 2.454 121 N HA 0.196 4.936 4.740 -0.000 0.000 0.254 121 N C -2.545 172.985 175.510 0.033 0.000 1.228 121 N CA -1.042 52.026 53.050 0.029 0.000 0.900 121 N CB -0.002 38.503 38.487 0.030 0.000 1.089 121 N HN 0.358 nan 8.380 nan 0.000 0.449 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.111 63.100 0.019 0.000 0.800 122 P CB 0.000 31.710 31.700 0.017 0.000 0.726