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 1izl_1_0 DATA FIRST_RESID 2 DATA SEQUENCE ELTPEVLTVP LXXXXXXXXX TEKQYLEGKR LFQYACASCH VGGITKTNPS DATA SEQUENCE LDLRTETLAL ATPPRDNIEG LVDYMKNPTT YDGEQEIAEV HPSLRSADIF DATA SEQUENCE PKMRNLTEKD LVAIAGHILV EPKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.578 176.600 -0.037 0.000 1.382 2 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 2 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 3 L N 1.418 122.615 121.223 -0.045 0.000 2.295 3 L HA 0.985 5.325 4.340 -0.000 0.000 0.288 3 L C 0.978 177.814 176.870 -0.057 0.000 1.079 3 L CA 0.401 55.195 54.840 -0.076 0.000 0.830 3 L CB -0.065 41.935 42.059 -0.099 0.000 1.200 3 L HN 1.343 nan 8.230 nan 0.000 0.438 4 T N 2.152 116.671 114.554 -0.057 0.000 2.862 4 T HA 0.694 5.044 4.350 -0.000 0.000 0.276 4 T C -0.048 174.625 174.700 -0.046 0.000 0.974 4 T CA -0.597 61.477 62.100 -0.042 0.000 0.966 4 T CB 0.219 69.066 68.868 -0.035 0.000 1.072 4 T HN 0.589 nan 8.240 nan 0.000 0.538 5 P HA 0.298 nan 4.420 nan 0.000 0.233 5 P C 1.320 178.601 177.300 -0.032 0.000 1.167 5 P CA 1.833 64.915 63.100 -0.029 0.000 0.770 5 P CB -0.458 31.231 31.700 -0.020 0.000 0.837 6 E N -1.117 119.063 120.200 -0.034 0.000 2.190 6 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 6 E C 2.229 178.803 176.600 -0.044 0.000 0.978 6 E CA 1.231 57.611 56.400 -0.034 0.000 0.839 6 E CB -1.464 28.218 29.700 -0.029 0.000 0.787 6 E HN 0.377 nan 8.360 nan 0.000 0.473 7 V N 0.619 120.499 119.914 -0.058 0.000 2.270 7 V HA 0.301 4.421 4.120 -0.000 0.000 0.245 7 V C 2.656 178.698 176.094 -0.087 0.000 1.043 7 V CA 2.523 64.776 62.300 -0.077 0.000 1.014 7 V CB -0.923 30.840 31.823 -0.101 0.000 0.645 7 V HN 0.850 nan 8.190 nan 0.000 0.447 8 L N 1.138 122.306 121.223 -0.091 0.000 2.955 8 L HA 0.765 5.105 4.340 -0.000 0.000 0.238 8 L C 1.093 177.936 176.870 -0.044 0.000 1.359 8 L CA 0.893 55.684 54.840 -0.080 0.000 1.214 8 L CB -1.863 40.143 42.059 -0.089 0.000 1.600 8 L HN 0.756 nan 8.230 nan 0.000 0.442 9 T N -0.675 113.855 114.554 -0.040 0.000 3.326 9 T HA 0.687 5.037 4.350 -0.000 0.000 0.274 9 T C 0.392 175.077 174.700 -0.024 0.000 1.608 9 T CA 0.239 62.322 62.100 -0.027 0.000 1.433 9 T CB -0.427 68.425 68.868 -0.026 0.000 1.034 9 T HN 1.561 nan 8.240 nan 0.000 0.694 10 V N 1.436 121.336 119.914 -0.022 0.000 2.872 10 V HA 0.713 4.833 4.120 -0.000 0.000 0.307 10 V C -0.641 175.444 176.094 -0.016 0.000 1.072 10 V CA -0.619 61.669 62.300 -0.020 0.000 1.148 10 V CB -0.386 31.428 31.823 -0.016 0.000 0.954 10 V HN 0.626 nan 8.190 nan 0.000 0.490 11 P HA 1.023 nan 4.420 nan 0.000 0.278 11 P C -0.646 176.647 177.300 -0.011 0.000 1.266 11 P CA 0.836 63.928 63.100 -0.014 0.000 0.807 11 P CB 1.221 32.912 31.700 -0.015 0.000 1.094 23 E N -0.062 120.175 120.200 0.063 0.000 2.478 23 E HA 0.292 4.642 4.350 -0.000 0.000 0.198 23 E C 2.104 178.776 176.600 0.120 0.000 1.046 23 E CA 1.987 58.452 56.400 0.107 0.000 0.870 23 E CB -0.972 28.775 29.700 0.078 0.000 0.818 23 E HN 1.216 nan 8.360 nan 0.000 0.527 24 K N -0.776 119.670 120.400 0.077 0.000 2.243 24 K HA 0.212 4.531 4.320 -0.000 0.000 0.201 24 K C 2.483 179.114 176.600 0.051 0.000 1.051 24 K CA 1.427 57.746 56.287 0.053 0.000 0.970 24 K CB -0.889 31.631 32.500 0.033 0.000 0.755 24 K HN 0.654 nan 8.250 nan 0.000 0.465 25 Q N -0.828 119.015 119.800 0.071 0.000 2.163 25 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 25 Q C 2.082 178.137 176.000 0.092 0.000 0.954 25 Q CA 1.488 57.330 55.803 0.064 0.000 0.851 25 Q CB -0.919 27.858 28.738 0.065 0.000 0.928 25 Q HN 0.840 nan 8.270 nan 0.000 0.459 26 Y N 0.839 121.151 120.300 0.020 0.000 2.293 26 Y HA 0.054 4.604 4.550 -0.000 0.000 0.291 26 Y C 2.449 178.368 175.900 0.032 0.000 1.137 26 Y CA 1.910 60.039 58.100 0.048 0.000 1.202 26 Y CB -0.308 38.187 38.460 0.058 0.000 0.990 26 Y HN 0.329 nan 8.280 nan 0.000 0.537 27 L N -0.097 121.085 121.223 -0.069 0.000 2.313 27 L HA 0.132 4.472 4.340 -0.000 0.000 0.214 27 L C 2.141 178.914 176.870 -0.160 0.000 1.119 27 L CA 2.166 56.911 54.840 -0.157 0.000 0.809 27 L CB -2.186 39.859 42.059 -0.024 0.000 0.933 27 L HN 0.494 nan 8.230 nan 0.000 0.449 28 E N -0.088 120.046 120.200 -0.110 0.000 2.076 28 E HA 0.096 4.446 4.350 -0.000 0.000 0.190 28 E C 2.492 179.007 176.600 -0.140 0.000 0.979 28 E CA 1.130 57.474 56.400 -0.093 0.000 0.807 28 E CB -1.049 28.625 29.700 -0.043 0.000 0.761 28 E HN 0.725 nan 8.360 nan 0.000 0.454 29 G N -0.159 108.528 108.800 -0.187 0.000 2.623 29 G HA2 0.122 4.081 3.960 -0.000 0.000 0.214 29 G HA3 0.122 4.081 3.960 -0.000 0.000 0.214 29 G C 1.848 176.406 174.900 -0.570 0.000 1.138 29 G CA 1.391 46.342 45.100 -0.247 0.000 0.794 29 G HN 0.758 nan 8.290 nan 0.000 0.535 30 K N 0.024 120.001 120.400 -0.706 0.000 2.366 30 K HA 0.291 4.611 4.320 -0.000 0.000 0.198 30 K C 2.349 178.738 176.600 -0.351 0.000 1.044 30 K CA 1.460 57.245 56.287 -0.836 0.000 0.973 30 K CB -0.649 31.490 32.500 -0.602 0.000 0.767 30 K HN 0.505 nan 8.250 nan 0.000 0.475 31 R N -0.525 119.834 120.500 -0.235 0.000 2.308 31 R HA 0.615 4.955 4.340 -0.000 0.000 0.202 31 R C 2.522 178.774 176.300 -0.080 0.000 0.898 31 R CA 1.101 57.128 56.100 -0.121 0.000 1.046 31 R CB -1.154 29.090 30.300 -0.093 0.000 1.026 31 R HN 0.708 nan 8.270 nan 0.000 0.512 32 L N -2.054 119.122 121.223 -0.078 0.000 2.357 32 L HA 0.491 4.831 4.340 -0.000 0.000 0.211 32 L C 2.278 179.175 176.870 0.046 0.000 1.075 32 L CA 1.175 56.004 54.840 -0.018 0.000 0.830 32 L CB -0.929 41.124 42.059 -0.009 0.000 0.996 32 L HN 0.448 nan 8.230 nan 0.000 0.467 33 F N 1.012 120.887 119.950 -0.126 0.000 2.743 33 F HA 0.287 4.814 4.527 0.000 0.000 0.297 33 F C 2.210 178.007 175.800 -0.005 0.000 1.131 33 F CA 1.528 59.499 58.000 -0.049 0.000 1.426 33 F CB -0.115 38.877 39.000 -0.014 0.000 1.116 33 F HN 0.372 nan 8.300 nan 0.000 0.583 34 Q N -1.402 118.383 119.800 -0.024 0.000 2.217 34 Q HA 0.253 4.593 4.340 -0.000 0.000 0.217 34 Q C 1.190 177.153 176.000 -0.062 0.000 0.844 34 Q CA 0.582 56.354 55.803 -0.052 0.000 0.957 34 Q CB -1.531 27.212 28.738 0.008 0.000 1.127 34 Q HN 0.637 nan 8.270 nan 0.000 0.503 35 Y N -2.648 117.616 120.300 -0.061 0.000 2.453 35 Y HA 0.723 5.273 4.550 -0.000 0.000 0.247 35 Y C 1.460 177.328 175.900 -0.053 0.000 1.124 35 Y CA 0.560 58.630 58.100 -0.049 0.000 1.243 35 Y CB 0.553 38.990 38.460 -0.038 0.000 1.213 35 Y HN 0.825 nan 8.280 nan 0.000 0.523 36 A N -2.704 120.073 122.820 -0.071 0.000 2.519 36 A HA 0.500 4.820 4.320 -0.000 0.000 0.236 36 A C 0.891 178.420 177.584 -0.092 0.000 0.875 36 A CA 0.865 52.863 52.037 -0.064 0.000 1.172 36 A CB -0.760 18.217 19.000 -0.038 0.000 1.211 36 A HN 1.438 nan 8.150 nan 0.000 0.454 37 C N -1.782 117.415 119.300 -0.172 0.000 4.673 37 C HA 0.694 5.154 4.460 -0.000 0.000 0.528 37 C C 1.969 176.799 174.990 -0.266 0.000 1.406 37 C CA 1.158 60.024 59.018 -0.253 0.000 2.438 37 C CB -0.297 27.105 27.740 -0.564 0.000 3.494 37 C HN 0.957 nan 8.230 nan 0.000 0.537 38 A N 0.602 123.260 122.820 -0.270 0.000 2.239 38 A HA 0.406 4.725 4.320 -0.000 0.000 0.209 38 A C 2.165 179.695 177.584 -0.090 0.000 1.171 38 A CA 2.108 54.049 52.037 -0.160 0.000 0.768 38 A CB -0.760 18.176 19.000 -0.107 0.000 0.790 38 A HN 1.389 nan 8.150 nan 0.000 0.478 39 S N -1.804 113.843 115.700 -0.089 0.000 2.547 39 S HA 0.172 4.641 4.470 -0.000 0.000 0.235 39 S C 1.358 175.904 174.600 -0.091 0.000 0.980 39 S CA 1.380 59.537 58.200 -0.072 0.000 0.941 39 S CB -0.921 62.242 63.200 -0.061 0.000 0.763 39 S HN 1.352 nan 8.310 nan 0.000 0.532 40 C N 0.071 119.289 119.300 -0.137 0.000 3.981 40 C HA 0.528 4.988 4.460 -0.000 0.000 0.306 40 C C 0.431 175.134 174.990 -0.480 0.000 2.005 40 C CA -0.286 58.577 59.018 -0.259 0.000 1.655 40 C CB -0.125 27.451 27.740 -0.273 0.000 3.164 40 C HN 0.469 nan 8.230 nan 0.000 0.554 41 H N 0.606 119.631 119.070 -0.075 0.000 2.825 41 H HA 0.419 4.975 4.556 -0.000 0.000 0.226 41 H C -0.018 175.285 175.328 -0.041 0.000 1.414 41 H CA 0.525 56.541 56.048 -0.053 0.000 1.198 41 H CB 0.513 30.206 29.762 -0.115 0.000 2.013 41 H HN 0.418 nan 8.280 nan 0.000 0.530 42 V N 0.724 120.663 119.914 0.041 0.000 2.446 42 V HA 0.411 4.531 4.120 -0.000 0.000 0.276 42 V C 1.372 177.509 176.094 0.072 0.000 1.030 42 V CA 0.798 63.122 62.300 0.040 0.000 1.033 42 V CB -0.215 31.614 31.823 0.011 0.000 0.993 42 V HN 0.620 nan 8.190 nan 0.000 0.477 43 G N 4.044 112.901 108.800 0.096 0.000 2.295 43 G HA2 0.249 4.209 3.960 -0.000 0.000 0.287 43 G HA3 0.249 4.209 3.960 -0.000 0.000 0.287 43 G C 1.140 176.106 174.900 0.111 0.000 1.055 43 G CA 0.624 45.782 45.100 0.098 0.000 0.922 43 G HN 3.208 nan 8.290 nan 0.000 0.503 44 G N -2.647 106.252 108.800 0.166 0.000 2.438 44 G HA2 0.398 4.358 3.960 -0.000 0.000 0.272 44 G HA3 0.398 4.358 3.960 -0.000 0.000 0.272 44 G C 0.580 175.564 174.900 0.140 0.000 0.991 44 G CA 0.912 46.112 45.100 0.167 0.000 1.348 44 G HN 2.567 nan 8.290 nan 0.000 0.483 45 I N -1.932 118.749 120.570 0.184 0.000 3.309 45 I HA 1.153 5.323 4.170 -0.000 0.000 0.325 45 I C 0.404 176.612 176.117 0.152 0.000 1.344 45 I CA 0.073 61.452 61.300 0.132 0.000 0.943 45 I CB 0.930 38.972 38.000 0.070 0.000 1.240 45 I HN 2.262 nan 8.210 nan 0.000 0.453 46 T N -0.560 114.018 114.554 0.040 0.000 3.041 46 T HA 0.871 5.221 4.350 -0.000 0.000 0.321 46 T C 0.164 174.823 174.700 -0.069 0.000 1.184 46 T CA 0.789 62.856 62.100 -0.055 0.000 1.050 46 T CB 1.102 69.970 68.868 -0.001 0.000 1.159 46 T HN 2.251 nan 8.240 nan 0.000 0.469 47 K N 0.482 120.810 120.400 -0.120 0.000 2.354 47 K HA 0.697 5.016 4.320 -0.000 0.000 0.194 47 K C 1.360 177.924 176.600 -0.060 0.000 1.045 47 K CA 1.478 57.719 56.287 -0.078 0.000 1.026 47 K CB -0.166 32.283 32.500 -0.086 0.000 0.866 47 K HN 1.506 nan 8.250 nan 0.000 0.530 48 T N -0.025 114.487 114.554 -0.069 0.000 3.483 48 T HA 0.525 4.875 4.350 -0.000 0.000 0.258 48 T C 0.008 174.693 174.700 -0.025 0.000 1.013 48 T CA 0.515 62.592 62.100 -0.039 0.000 1.078 48 T CB -0.808 68.040 68.868 -0.033 0.000 1.111 48 T HN 0.810 nan 8.240 nan 0.000 0.538 49 N N -0.255 118.433 118.700 -0.020 0.000 2.745 49 N HA 0.838 5.577 4.740 -0.000 0.000 0.256 49 N C -2.866 172.643 175.510 -0.001 0.000 1.268 49 N CA -0.462 52.585 53.050 -0.006 0.000 0.887 49 N CB 0.423 38.912 38.487 0.002 0.000 1.575 49 N HN 0.262 nan 8.380 nan 0.000 0.496 50 P HA 0.748 nan 4.420 nan 0.000 0.247 50 P C 0.527 177.832 177.300 0.009 0.000 1.756 50 P CA 1.262 64.364 63.100 0.004 0.000 1.117 50 P CB -1.122 30.580 31.700 0.004 0.000 1.869 51 S N -0.186 115.521 115.700 0.011 0.000 3.530 51 S HA 0.207 4.677 4.470 -0.000 0.000 0.472 51 S C 0.414 175.028 174.600 0.023 0.000 0.818 51 S CA 0.468 58.678 58.200 0.017 0.000 1.367 51 S CB -2.101 61.106 63.200 0.013 0.000 0.912 51 S HN 1.868 nan 8.310 nan 0.000 0.672 52 L N -0.504 120.740 121.223 0.035 0.000 2.678 52 L HA 0.845 5.185 4.340 -0.000 0.000 0.250 52 L C 0.288 177.203 176.870 0.075 0.000 1.455 52 L CA 0.835 55.702 54.840 0.045 0.000 0.823 52 L CB -0.533 41.551 42.059 0.041 0.000 1.107 52 L HN 1.524 nan 8.230 nan 0.000 0.514 53 D N -0.580 119.859 120.400 0.066 0.000 2.384 53 D HA 0.734 5.374 4.640 -0.000 0.000 0.244 53 D C 1.149 177.488 176.300 0.065 0.000 1.251 53 D CA 0.508 54.558 54.000 0.084 0.000 0.961 53 D CB 1.210 42.047 40.800 0.062 0.000 1.116 53 D HN 1.778 nan 8.370 nan 0.000 0.484 54 L N -0.403 120.857 121.223 0.061 0.000 2.783 54 L HA 0.701 5.041 4.340 -0.000 0.000 0.236 54 L C 1.820 178.685 176.870 -0.008 0.000 1.225 54 L CA 0.667 55.516 54.840 0.015 0.000 1.026 54 L CB -2.039 40.017 42.059 -0.005 0.000 1.314 54 L HN 1.008 nan 8.230 nan 0.000 0.489 55 R N -1.193 119.309 120.500 0.003 0.000 2.734 55 R HA 0.526 4.866 4.340 -0.000 0.000 0.266 55 R C 1.428 177.719 176.300 -0.016 0.000 1.044 55 R CA 0.384 56.480 56.100 -0.007 0.000 1.128 55 R CB -1.202 29.099 30.300 0.002 0.000 1.010 55 R HN 1.287 nan 8.270 nan 0.000 0.461 56 T N -0.645 113.897 114.554 -0.021 0.000 3.228 56 T HA 0.306 4.656 4.350 -0.000 0.000 0.261 56 T C 1.486 176.177 174.700 -0.016 0.000 1.171 56 T CA 1.755 63.842 62.100 -0.023 0.000 1.056 56 T CB -0.259 68.594 68.868 -0.026 0.000 0.938 56 T HN 0.995 nan 8.240 nan 0.000 0.539 57 E N -0.706 119.488 120.200 -0.011 0.000 2.539 57 E HA 0.484 4.834 4.350 -0.000 0.000 0.215 57 E C 1.885 178.482 176.600 -0.005 0.000 0.965 57 E CA 0.961 57.357 56.400 -0.007 0.000 1.019 57 E CB -0.850 28.847 29.700 -0.005 0.000 1.059 57 E HN 0.642 nan 8.360 nan 0.000 0.496 58 T N -1.079 113.472 114.554 -0.004 0.000 3.034 58 T HA 0.486 4.835 4.350 -0.000 0.000 0.248 58 T C 2.305 177.002 174.700 -0.005 0.000 1.040 58 T CA 1.637 63.736 62.100 -0.001 0.000 1.107 58 T CB -0.351 68.521 68.868 0.006 0.000 0.932 58 T HN 0.810 nan 8.240 nan 0.000 0.474 59 L N 0.817 122.034 121.223 -0.011 0.000 2.209 59 L HA 0.744 5.084 4.340 -0.000 0.000 0.207 59 L C 2.995 179.857 176.870 -0.013 0.000 1.094 59 L CA 1.762 56.593 54.840 -0.015 0.000 0.790 59 L CB -1.647 40.397 42.059 -0.024 0.000 0.932 59 L HN 0.615 nan 8.230 nan 0.000 0.447 60 A N -0.386 122.427 122.820 -0.012 0.000 2.121 60 A HA 0.305 4.624 4.320 -0.000 0.000 0.218 60 A C 2.214 179.793 177.584 -0.008 0.000 1.154 60 A CA 1.817 53.847 52.037 -0.011 0.000 0.679 60 A CB -0.835 18.158 19.000 -0.011 0.000 0.795 60 A HN 1.463 nan 8.150 nan 0.000 0.458 61 L N -1.785 119.434 121.223 -0.006 0.000 2.592 61 L HA 0.707 5.047 4.340 -0.000 0.000 0.227 61 L C 1.414 178.282 176.870 -0.004 0.000 1.127 61 L CA 0.893 55.730 54.840 -0.004 0.000 0.884 61 L CB -2.174 39.883 42.059 -0.003 0.000 1.065 61 L HN 0.646 nan 8.230 nan 0.000 0.457 62 A N -0.645 122.171 122.820 -0.006 0.000 2.292 62 A HA 0.674 4.994 4.320 -0.000 0.000 0.265 62 A C 0.812 178.393 177.584 -0.004 0.000 1.133 62 A CA 0.616 52.650 52.037 -0.005 0.000 0.807 62 A CB -0.302 18.693 19.000 -0.008 0.000 1.102 62 A HN 1.563 nan 8.150 nan 0.000 0.502 63 T N 0.290 114.842 114.554 -0.003 0.000 3.077 63 T HA 0.666 5.016 4.350 -0.000 0.000 0.359 63 T C -0.904 173.795 174.700 -0.001 0.000 1.108 63 T CA -0.203 61.896 62.100 -0.002 0.000 1.170 63 T CB -0.233 68.635 68.868 -0.001 0.000 1.045 63 T HN 1.137 nan 8.240 nan 0.000 0.505 64 P HA 0.945 nan 4.420 nan 0.000 0.276 64 P C -2.400 174.897 177.300 -0.005 0.000 1.252 64 P CA -0.758 62.341 63.100 -0.003 0.000 0.802 64 P CB -0.325 31.374 31.700 -0.002 0.000 1.035 65 P HA 0.418 nan 4.420 nan 0.000 0.258 65 P C 0.464 177.758 177.300 -0.010 0.000 1.187 65 P CA 1.133 64.228 63.100 -0.008 0.000 0.767 65 P CB -0.446 31.249 31.700 -0.008 0.000 0.770 66 R N 1.273 121.766 120.500 -0.013 0.000 2.893 66 R HA 0.482 4.822 4.340 -0.000 0.000 0.317 66 R C 1.059 177.346 176.300 -0.022 0.000 1.239 66 R CA 0.985 57.076 56.100 -0.016 0.000 1.128 66 R CB -1.256 29.034 30.300 -0.017 0.000 1.377 66 R HN 0.687 nan 8.270 nan 0.000 0.583 67 D N -1.135 119.253 120.400 -0.020 0.000 2.434 67 D HA 0.327 4.967 4.640 -0.000 0.000 0.232 67 D C 0.550 176.836 176.300 -0.023 0.000 1.166 67 D CA 0.550 54.535 54.000 -0.024 0.000 0.830 67 D CB -0.458 40.330 40.800 -0.020 0.000 0.960 67 D HN 0.912 nan 8.370 nan 0.000 0.497 68 N N -1.742 116.945 118.700 -0.021 0.000 3.100 68 N HA 0.778 5.518 4.740 -0.000 0.000 0.344 68 N C 1.365 176.863 175.510 -0.020 0.000 1.413 68 N CA 0.185 53.224 53.050 -0.019 0.000 0.752 68 N CB 0.941 39.420 38.487 -0.014 0.000 1.519 68 N HN 0.645 nan 8.380 nan 0.000 0.620 69 I N -1.993 118.568 120.570 -0.015 0.000 4.035 69 I HA 0.614 4.784 4.170 -0.000 0.000 0.321 69 I C 2.021 178.132 176.117 -0.009 0.000 1.289 69 I CA 1.662 62.954 61.300 -0.013 0.000 1.236 69 I CB -1.187 36.808 38.000 -0.008 0.000 1.076 69 I HN 0.933 nan 8.210 nan 0.000 0.418 70 E N 0.467 120.663 120.200 -0.007 0.000 2.415 70 E HA 0.332 4.681 4.350 -0.000 0.000 0.197 70 E C 2.273 178.870 176.600 -0.004 0.000 1.007 70 E CA 0.937 57.335 56.400 -0.004 0.000 0.890 70 E CB -0.447 29.251 29.700 -0.003 0.000 0.891 70 E HN 0.807 nan 8.360 nan 0.000 0.496 71 G N -0.063 108.732 108.800 -0.007 0.000 2.510 71 G HA2 0.256 4.216 3.960 -0.000 0.000 0.212 71 G HA3 0.256 4.216 3.960 -0.000 0.000 0.212 71 G C 1.891 176.787 174.900 -0.007 0.000 1.151 71 G CA 1.188 46.284 45.100 -0.006 0.000 0.817 71 G HN 0.931 nan 8.290 nan 0.000 0.534 72 L N 0.775 121.990 121.223 -0.013 0.000 2.156 72 L HA 0.540 4.880 4.340 -0.000 0.000 0.208 72 L C 3.187 180.052 176.870 -0.008 0.000 1.095 72 L CA 2.094 56.924 54.840 -0.016 0.000 0.770 72 L CB -1.522 40.517 42.059 -0.033 0.000 0.914 72 L HN 0.359 nan 8.230 nan 0.000 0.439 73 V N 0.123 120.034 119.914 -0.005 0.000 2.427 73 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 73 V C 2.306 178.407 176.094 0.011 0.000 1.051 73 V CA 3.377 65.679 62.300 0.003 0.000 1.048 73 V CB -1.470 30.354 31.823 0.002 0.000 0.666 73 V HN 0.641 nan 8.190 nan 0.000 0.456 74 D N -1.662 118.743 120.400 0.008 0.000 2.224 74 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 74 D C 2.070 178.381 176.300 0.018 0.000 0.965 74 D CA 1.770 55.777 54.000 0.012 0.000 0.852 74 D CB -0.646 40.160 40.800 0.008 0.000 0.947 74 D HN 1.108 nan 8.370 nan 0.000 0.494 75 Y N -1.070 119.240 120.300 0.016 0.000 2.439 75 Y HA 0.270 4.819 4.550 -0.000 0.000 0.292 75 Y C 3.227 179.152 175.900 0.042 0.000 1.130 75 Y CA 2.584 60.697 58.100 0.022 0.000 1.254 75 Y CB -1.191 37.275 38.460 0.011 0.000 1.000 75 Y HN 0.631 nan 8.280 nan 0.000 0.554 76 M N 1.063 120.690 119.600 0.045 0.000 2.067 76 M HA -0.015 4.465 4.480 -0.000 0.000 0.260 76 M C 2.423 178.768 176.300 0.076 0.000 1.069 76 M CA 3.618 58.962 55.300 0.072 0.000 1.117 76 M CB -1.957 30.679 32.600 0.060 0.000 1.334 76 M HN 0.726 nan 8.290 nan 0.000 0.407 77 K N 0.748 121.179 120.400 0.051 0.000 2.031 77 K HA 0.126 4.446 4.320 -0.000 0.000 0.205 77 K C 1.356 177.983 176.600 0.046 0.000 1.049 77 K CA 1.790 58.103 56.287 0.043 0.000 0.939 77 K CB -2.084 30.433 32.500 0.029 0.000 0.717 77 K HN 1.267 nan 8.250 nan 0.000 0.438 78 N N 1.334 120.058 118.700 0.041 0.000 3.229 78 N HA 0.520 5.260 4.740 -0.000 0.000 0.275 78 N C -1.461 174.076 175.510 0.046 0.000 1.225 78 N CA -0.651 52.422 53.050 0.038 0.000 1.119 78 N CB -0.233 38.269 38.487 0.026 0.000 1.392 78 N HN 0.719 nan 8.380 nan 0.000 0.520 79 P HA 0.556 nan 4.420 nan 0.000 0.266 79 P C 0.566 177.894 177.300 0.046 0.000 1.193 79 P CA 1.544 64.692 63.100 0.081 0.000 0.770 79 P CB 0.457 32.249 31.700 0.153 0.000 0.836 80 T N -0.853 113.713 114.554 0.021 0.000 2.718 80 T HA 0.851 5.201 4.350 -0.000 0.000 0.267 80 T C 0.514 175.213 174.700 -0.001 0.000 0.957 80 T CA 0.415 62.521 62.100 0.010 0.000 1.025 80 T CB 0.664 69.534 68.868 0.004 0.000 1.355 80 T HN 0.600 nan 8.240 nan 0.000 0.572 81 T N -0.866 113.687 114.554 -0.001 0.000 3.583 81 T HA 0.671 5.021 4.350 -0.000 0.000 0.266 81 T C 1.015 175.713 174.700 -0.004 0.000 1.296 81 T CA 0.638 62.736 62.100 -0.004 0.000 1.668 81 T CB -1.588 67.284 68.868 0.006 0.000 0.832 81 T HN 2.456 nan 8.240 nan 0.000 0.649 82 Y N -0.850 119.444 120.300 -0.009 0.000 2.745 82 Y HA -0.425 4.124 4.550 -0.000 0.000 0.477 82 Y C 2.266 178.164 175.900 -0.002 0.000 1.099 82 Y CA 3.187 61.283 58.100 -0.005 0.000 2.900 82 Y CB -1.938 36.520 38.460 -0.003 0.000 1.080 82 Y HN 1.127 nan 8.280 nan 0.000 0.599 83 D N 1.065 121.465 120.400 -0.000 0.000 2.309 83 D HA 0.388 5.028 4.640 -0.000 0.000 0.212 83 D C 2.930 179.231 176.300 0.001 0.000 0.968 83 D CA 2.587 56.588 54.000 0.001 0.000 0.882 83 D CB -1.189 39.612 40.800 0.002 0.000 0.918 83 D HN 2.760 nan 8.370 nan 0.000 0.503 84 G N -2.219 106.582 108.800 0.002 0.000 2.198 84 G HA2 0.038 3.998 3.960 -0.000 0.000 0.257 84 G HA3 0.038 3.998 3.960 -0.000 0.000 0.257 84 G C 0.753 175.656 174.900 0.005 0.000 1.042 84 G CA 1.564 46.666 45.100 0.003 0.000 0.791 84 G HN 1.245 nan 8.290 nan 0.000 0.502 85 E N -2.518 117.685 120.200 0.005 0.000 2.228 85 E HA 0.639 4.988 4.350 -0.000 0.000 0.197 85 E C 1.371 177.975 176.600 0.008 0.000 0.909 85 E CA 1.810 58.213 56.400 0.006 0.000 0.911 85 E CB -0.456 29.247 29.700 0.005 0.000 0.887 85 E HN 1.980 nan 8.360 nan 0.000 0.481 86 Q N 0.791 120.596 119.800 0.009 0.000 2.349 86 Q HA 0.596 4.936 4.340 -0.000 0.000 0.254 86 Q C 0.184 176.193 176.000 0.014 0.000 0.980 86 Q CA 0.068 55.877 55.803 0.011 0.000 0.924 86 Q CB -0.629 28.115 28.738 0.011 0.000 1.209 86 Q HN 0.922 nan 8.270 nan 0.000 0.445 87 E N 0.954 121.164 120.200 0.016 0.000 2.292 87 E HA 0.462 4.812 4.350 -0.000 0.000 0.265 87 E C 0.370 176.986 176.600 0.027 0.000 1.093 87 E CA 0.281 56.693 56.400 0.021 0.000 0.922 87 E CB 0.072 29.783 29.700 0.019 0.000 1.001 87 E HN 1.805 nan 8.360 nan 0.000 0.444 88 I N 1.385 121.976 120.570 0.035 0.000 3.257 88 I HA 0.711 4.881 4.170 -0.000 0.000 0.325 88 I C 1.694 177.851 176.117 0.068 0.000 1.287 88 I CA 0.417 61.747 61.300 0.050 0.000 1.263 88 I CB -0.269 37.763 38.000 0.054 0.000 1.550 88 I HN 0.924 nan 8.210 nan 0.000 0.505 89 A N -0.192 122.659 122.820 0.051 0.000 2.238 89 A HA 0.406 4.725 4.320 -0.000 0.000 0.208 89 A C 1.891 179.501 177.584 0.042 0.000 1.177 89 A CA 1.471 53.538 52.037 0.050 0.000 0.804 89 A CB -0.243 18.779 19.000 0.035 0.000 0.823 89 A HN 1.235 nan 8.150 nan 0.000 0.482 90 E N -1.627 118.598 120.200 0.041 0.000 2.474 90 E HA 0.493 4.843 4.350 -0.000 0.000 0.215 90 E C 1.757 178.378 176.600 0.034 0.000 0.867 90 E CA 0.858 57.276 56.400 0.029 0.000 1.135 90 E CB -1.029 28.684 29.700 0.021 0.000 1.147 90 E HN 0.765 nan 8.360 nan 0.000 0.534 91 V N -0.077 119.871 119.914 0.056 0.000 2.302 91 V HA 0.121 4.241 4.120 -0.000 0.000 0.243 91 V C 1.652 177.807 176.094 0.102 0.000 1.036 91 V CA 1.657 63.997 62.300 0.067 0.000 1.020 91 V CB -0.328 31.538 31.823 0.071 0.000 0.657 91 V HN 0.617 nan 8.190 nan 0.000 0.453 92 H N 0.337 119.421 119.070 0.024 0.000 2.472 92 H HA 0.531 5.086 4.556 -0.001 0.000 0.335 92 H C -2.446 172.901 175.328 0.032 0.000 1.136 92 H CA -0.891 55.178 56.048 0.033 0.000 1.264 92 H CB 1.938 31.729 29.762 0.048 0.000 1.486 92 H HN 0.289 nan 8.280 nan 0.000 0.517 93 P HA 0.396 nan 4.420 nan 0.000 0.271 93 P C -0.748 176.401 177.300 -0.250 0.000 1.226 93 P CA 0.518 63.410 63.100 -0.347 0.000 0.765 93 P CB 0.203 31.700 31.700 -0.339 0.000 0.835 94 S N 0.176 115.837 115.700 -0.066 0.000 2.661 94 S HA 0.757 5.227 4.470 -0.000 0.000 0.285 94 S C 1.503 176.109 174.600 0.009 0.000 1.138 94 S CA 0.213 58.422 58.200 0.016 0.000 0.855 94 S CB 0.407 63.646 63.200 0.066 0.000 1.136 94 S HN 0.892 nan 8.310 nan 0.000 0.484 95 L N 0.068 121.306 121.223 0.026 0.000 2.362 95 L HA 0.366 4.706 4.340 -0.000 0.000 0.219 95 L C 2.683 179.561 176.870 0.014 0.000 1.134 95 L CA 2.424 57.275 54.840 0.018 0.000 0.807 95 L CB -2.483 39.590 42.059 0.024 0.000 0.927 95 L HN 1.158 nan 8.230 nan 0.000 0.447 96 R N -0.228 120.282 120.500 0.017 0.000 2.200 96 R HA 0.511 4.851 4.340 -0.000 0.000 0.208 96 R C 1.702 178.007 176.300 0.009 0.000 1.033 96 R CA 1.157 57.266 56.100 0.014 0.000 1.000 96 R CB -1.209 29.103 30.300 0.019 0.000 0.906 96 R HN 1.183 nan 8.270 nan 0.000 0.462 97 S N 0.555 116.259 115.700 0.006 0.000 3.158 97 S HA 0.637 5.107 4.470 -0.000 0.000 0.215 97 S C 1.265 175.861 174.600 -0.007 0.000 1.359 97 S CA 0.005 58.205 58.200 -0.000 0.000 0.974 97 S CB 0.246 63.446 63.200 -0.001 0.000 1.336 97 S HN 0.715 nan 8.310 nan 0.000 0.488 98 A N 0.805 123.623 122.820 -0.005 0.000 2.168 98 A HA 0.256 4.576 4.320 -0.000 0.000 0.215 98 A C 1.808 179.386 177.584 -0.009 0.000 1.152 98 A CA 1.615 53.648 52.037 -0.007 0.000 0.716 98 A CB -0.882 18.115 19.000 -0.004 0.000 0.794 98 A HN 0.734 nan 8.150 nan 0.000 0.465 99 D N -0.467 119.929 120.400 -0.008 0.000 2.097 99 D HA 0.125 4.765 4.640 -0.000 0.000 0.197 99 D C 1.900 178.193 176.300 -0.013 0.000 0.984 99 D CA 2.514 56.509 54.000 -0.008 0.000 0.826 99 D CB -0.744 40.052 40.800 -0.005 0.000 0.973 99 D HN 0.701 nan 8.370 nan 0.000 0.460 100 I N -0.711 119.849 120.570 -0.017 0.000 2.385 100 I HA 0.492 4.662 4.170 -0.000 0.000 0.244 100 I C 2.065 178.162 176.117 -0.033 0.000 1.089 100 I CA 1.236 62.521 61.300 -0.024 0.000 1.410 100 I CB -1.211 36.772 38.000 -0.028 0.000 1.117 100 I HN 0.631 nan 8.210 nan 0.000 0.429 101 F N 0.910 120.837 119.950 -0.038 0.000 2.567 101 F HA 0.684 5.211 4.527 -0.000 0.000 0.352 101 F C -0.560 175.224 175.800 -0.028 0.000 1.229 101 F CA -1.631 56.344 58.000 -0.043 0.000 1.228 101 F CB -0.921 38.047 39.000 -0.053 0.000 1.568 101 F HN 0.325 nan 8.300 nan 0.000 0.634 102 P HA 0.198 nan 4.420 nan 0.000 0.253 102 P C 1.424 178.714 177.300 -0.017 0.000 1.260 102 P CA 1.744 64.833 63.100 -0.018 0.000 0.800 102 P CB -0.267 31.423 31.700 -0.017 0.000 1.162 103 K N -2.173 118.215 120.400 -0.021 0.000 2.099 103 K HA 0.428 4.747 4.320 -0.000 0.000 0.203 103 K C 2.030 178.623 176.600 -0.012 0.000 1.047 103 K CA 1.903 58.179 56.287 -0.018 0.000 0.963 103 K CB -1.232 31.253 32.500 -0.024 0.000 0.759 103 K HN 0.378 nan 8.250 nan 0.000 0.451 104 M N 1.742 121.336 119.600 -0.010 0.000 2.608 104 M HA 0.451 4.931 4.480 -0.000 0.000 0.224 104 M C 2.148 178.447 176.300 -0.002 0.000 1.204 104 M CA 1.100 56.399 55.300 -0.002 0.000 0.984 104 M CB -1.647 30.956 32.600 0.004 0.000 1.691 104 M HN 0.698 nan 8.290 nan 0.000 0.469 105 R N 0.383 120.879 120.500 -0.005 0.000 2.092 105 R HA -0.033 4.306 4.340 -0.000 0.000 0.231 105 R C 1.977 178.275 176.300 -0.002 0.000 1.119 105 R CA 2.286 58.384 56.100 -0.004 0.000 0.970 105 R CB -2.149 28.148 30.300 -0.006 0.000 0.864 105 R HN 1.022 nan 8.270 nan 0.000 0.440 106 N N 0.041 118.739 118.700 -0.003 0.000 2.333 106 N HA 0.415 5.155 4.740 -0.000 0.000 0.178 106 N C 1.374 176.883 175.510 -0.001 0.000 1.018 106 N CA 0.928 53.976 53.050 -0.002 0.000 0.882 106 N CB -0.542 37.943 38.487 -0.004 0.000 0.984 106 N HN 0.888 nan 8.380 nan 0.000 0.434 107 L N 0.494 121.718 121.223 0.001 0.000 2.456 107 L HA 0.709 5.049 4.340 -0.000 0.000 0.272 107 L C 1.167 178.040 176.870 0.005 0.000 1.189 107 L CA 0.429 55.271 54.840 0.003 0.000 0.846 107 L CB -1.104 40.959 42.059 0.007 0.000 1.111 107 L HN 0.849 nan 8.230 nan 0.000 0.475 108 T N 0.660 115.217 114.554 0.005 0.000 2.797 108 T HA 0.621 4.971 4.350 -0.000 0.000 0.267 108 T C 1.243 175.948 174.700 0.008 0.000 0.986 108 T CA 0.685 62.788 62.100 0.006 0.000 0.999 108 T CB -0.038 68.832 68.868 0.004 0.000 1.508 108 T HN 1.444 nan 8.240 nan 0.000 0.595 109 E N -0.505 119.699 120.200 0.008 0.000 2.516 109 E HA 0.242 4.591 4.350 -0.000 0.000 0.199 109 E C 2.018 178.623 176.600 0.008 0.000 1.069 109 E CA 1.570 57.976 56.400 0.009 0.000 0.876 109 E CB -1.534 28.171 29.700 0.008 0.000 0.843 109 E HN 0.856 nan 8.360 nan 0.000 0.530 110 K N -0.340 120.064 120.400 0.007 0.000 2.137 110 K HA 0.129 4.448 4.320 -0.000 0.000 0.202 110 K C 2.110 178.714 176.600 0.006 0.000 1.052 110 K CA 1.379 57.670 56.287 0.006 0.000 0.961 110 K CB -1.128 31.374 32.500 0.004 0.000 0.741 110 K HN 0.616 nan 8.250 nan 0.000 0.452 111 D N -0.116 120.288 120.400 0.007 0.000 2.355 111 D HA 0.422 5.062 4.640 -0.000 0.000 0.218 111 D C 2.089 178.397 176.300 0.013 0.000 1.004 111 D CA 1.067 55.071 54.000 0.007 0.000 0.880 111 D CB -0.643 40.161 40.800 0.007 0.000 0.911 111 D HN 0.467 nan 8.370 nan 0.000 0.528 112 L N -0.118 121.113 121.223 0.014 0.000 2.072 112 L HA 0.493 4.833 4.340 -0.000 0.000 0.205 112 L C 3.122 179.996 176.870 0.006 0.000 1.079 112 L CA 1.977 56.827 54.840 0.017 0.000 0.752 112 L CB -1.336 40.733 42.059 0.017 0.000 0.906 112 L HN 0.656 nan 8.230 nan 0.000 0.436 113 V N -1.525 118.391 119.914 0.004 0.000 3.380 113 V HA 0.353 4.472 4.120 -0.000 0.000 0.268 113 V C 2.564 178.659 176.094 0.002 0.000 1.168 113 V CA 2.106 64.406 62.300 0.000 0.000 1.156 113 V CB -0.991 30.834 31.823 0.004 0.000 0.785 113 V HN 0.722 nan 8.190 nan 0.000 0.487 114 A N 0.228 123.050 122.820 0.002 0.000 1.887 114 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 114 A C 2.292 179.872 177.584 -0.007 0.000 1.198 114 A CA 1.838 53.877 52.037 0.004 0.000 0.628 114 A CB -0.520 18.476 19.000 -0.007 0.000 0.847 114 A HN 1.230 nan 8.150 nan 0.000 0.449 115 I N -0.761 119.792 120.570 -0.029 0.000 2.756 115 I HA 0.292 4.461 4.170 -0.000 0.000 0.262 115 I C 2.524 178.517 176.117 -0.207 0.000 1.225 115 I CA 1.993 63.236 61.300 -0.095 0.000 1.472 115 I CB -1.747 36.263 38.000 0.017 0.000 1.094 115 I HN 0.515 nan 8.210 nan 0.000 0.454 116 A N 0.513 123.269 122.820 -0.106 0.000 1.878 116 A HA 0.277 4.597 4.320 -0.000 0.000 0.213 116 A C 2.651 180.183 177.584 -0.086 0.000 1.192 116 A CA 1.243 53.213 52.037 -0.112 0.000 0.619 116 A CB -1.346 17.620 19.000 -0.056 0.000 0.837 116 A HN 0.933 nan 8.150 nan 0.000 0.446 117 G N -1.813 106.972 108.800 -0.025 0.000 2.598 117 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 117 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 117 G C 1.423 176.357 174.900 0.057 0.000 1.131 117 G CA 1.023 46.129 45.100 0.009 0.000 0.785 117 G HN 0.742 nan 8.290 nan 0.000 0.539 118 H N 0.188 119.221 119.070 -0.062 0.000 2.436 118 H HA 0.012 4.568 4.556 -0.001 0.000 0.294 118 H C 2.676 177.959 175.328 -0.076 0.000 1.048 118 H CA 1.149 57.184 56.048 -0.022 0.000 1.353 118 H CB 0.212 29.891 29.762 -0.137 0.000 1.414 118 H HN 0.303 nan 8.280 nan 0.000 0.536 119 I N 1.364 121.754 120.570 -0.301 0.000 2.286 119 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 119 I C 3.264 179.270 176.117 -0.185 0.000 1.104 119 I CA 1.570 62.675 61.300 -0.325 0.000 1.397 119 I CB -1.828 35.969 38.000 -0.337 0.000 1.072 119 I HN 0.329 nan 8.210 nan 0.000 0.417 120 L N 0.405 121.550 121.223 -0.129 0.000 2.046 120 L HA 0.196 4.535 4.340 -0.000 0.000 0.208 120 L C 2.934 179.757 176.870 -0.078 0.000 1.077 120 L CA 2.719 57.509 54.840 -0.084 0.000 0.747 120 L CB -1.963 40.059 42.059 -0.061 0.000 0.896 120 L HN 0.944 nan 8.230 nan 0.000 0.432 121 V N -0.530 119.340 119.914 -0.074 0.000 2.667 121 V HA -0.024 4.095 4.120 -0.000 0.000 0.252 121 V C 2.548 178.589 176.094 -0.088 0.000 1.065 121 V CA 2.898 65.149 62.300 -0.082 0.000 1.083 121 V CB -1.298 30.476 31.823 -0.081 0.000 0.692 121 V HN 0.732 nan 8.190 nan 0.000 0.468 122 E N 0.477 120.613 120.200 -0.105 0.000 2.268 122 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 122 E C 0.829 177.393 176.600 -0.059 0.000 0.995 122 E CA 1.383 57.727 56.400 -0.093 0.000 0.836 122 E CB -2.195 27.392 29.700 -0.189 0.000 0.763 122 E HN 0.677 nan 8.360 nan 0.000 0.491 123 P HA 0.121 nan 4.420 nan 0.000 0.231 123 P C 1.811 179.089 177.300 -0.036 0.000 1.168 123 P CA 2.068 65.143 63.100 -0.041 0.000 0.779 123 P CB -0.291 31.383 31.700 -0.043 0.000 0.844 124 K N -1.258 119.113 120.400 -0.047 0.000 2.186 124 K HA 0.479 4.799 4.320 -0.000 0.000 0.202 124 K C 1.311 177.888 176.600 -0.039 0.000 1.052 124 K CA 1.215 57.474 56.287 -0.046 0.000 0.965 124 K CB -1.382 31.081 32.500 -0.061 0.000 0.746 124 K HN 0.510 nan 8.250 nan 0.000 0.457 125 I N 0.000 120.548 120.570 -0.037 0.000 2.984 125 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 125 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 125 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494