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 2uwi_1_B DATA FIRST_RESID 22 DATA SEQUENCE cEQGVSYYNS QELKccKLcK PGTYSDHRcD KYSDTIcGHc PSDTFTSIYN DATA SEQUENCE RSPWcHScRG PcGTNRVEVT PcTPTTNRIc HcDSNSYcLL KASDGNcVTc DATA SEQUENCE APKTKcGRGY GKKGEDEMGN TIcKKCR 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 22 c HA 0.000 nan 4.570 nan 0.000 0.325 22 c C 0.000 174.094 174.090 0.007 0.000 1.270 22 c CA 0.000 56.341 56.329 0.019 0.000 1.963 22 c CB 0.000 42.544 42.510 0.056 0.000 2.134 23 E N 1.532 121.729 120.200 -0.005 0.000 2.180 23 E HA 0.477 4.828 4.350 0.002 0.000 0.283 23 E C 0.422 177.012 176.600 -0.016 0.000 1.061 23 E CA 0.270 56.660 56.400 -0.017 0.000 0.861 23 E CB 0.955 30.634 29.700 -0.034 0.000 1.056 23 E HN 0.788 nan 8.360 nan 0.000 0.407 24 Q N 2.627 122.421 119.800 -0.010 0.000 2.315 24 Q HA 0.228 4.569 4.340 0.002 0.000 0.289 24 Q C 1.143 177.120 176.000 -0.038 0.000 1.044 24 Q CA 0.418 56.219 55.803 -0.003 0.000 0.920 24 Q CB 0.212 28.952 28.738 0.004 0.000 1.214 24 Q HN 1.057 nan 8.270 nan 0.000 0.392 25 G N -0.118 108.669 108.800 -0.022 0.000 2.189 25 G HA2 -0.233 3.728 3.960 0.002 0.000 0.267 25 G HA3 -0.233 3.728 3.960 0.002 0.000 0.267 25 G C 0.883 175.651 174.900 -0.219 0.000 0.975 25 G CA 1.047 46.105 45.100 -0.069 0.000 0.644 25 G HN 1.468 nan 8.290 nan 0.000 0.537 26 V N -0.434 119.396 119.914 -0.139 0.000 3.251 26 V HA 0.448 4.569 4.120 0.002 0.000 0.239 26 V C 1.081 177.174 176.094 -0.002 0.000 1.332 26 V CA 1.712 63.910 62.300 -0.170 0.000 1.224 26 V CB 0.871 32.590 31.823 -0.174 0.000 1.004 26 V HN 1.301 nan 8.190 nan 0.000 0.464 27 S N 0.169 115.891 115.700 0.036 0.000 2.638 27 S HA 0.781 5.253 4.470 0.002 0.000 0.274 27 S C -1.292 173.393 174.600 0.142 0.000 1.157 27 S CA -0.588 57.652 58.200 0.068 0.000 0.826 27 S CB 2.392 65.582 63.200 -0.018 0.000 1.139 27 S HN 0.506 nan 8.310 nan 0.000 0.474 28 Y N -1.121 119.198 120.300 0.033 0.000 2.553 28 Y HA 0.761 5.312 4.550 0.002 0.000 0.347 28 Y C -1.401 174.545 175.900 0.077 0.000 1.019 28 Y CA -1.709 56.423 58.100 0.053 0.000 1.032 28 Y CB 0.790 39.269 38.460 0.031 0.000 1.284 28 Y HN 0.829 nan 8.280 nan 0.000 0.466 29 Y N 3.817 124.123 120.300 0.009 0.000 2.436 29 Y HA 0.292 4.843 4.550 0.001 0.000 0.343 29 Y C -0.245 175.656 175.900 0.001 0.000 1.008 29 Y CA -0.513 57.544 58.100 -0.073 0.000 1.241 29 Y CB 0.521 38.979 38.460 -0.003 0.000 1.153 29 Y HN 0.808 nan 8.280 nan 0.000 0.521 30 N N 3.893 122.156 118.700 -0.728 0.000 2.500 30 N HA 0.024 4.765 4.740 0.002 0.000 0.236 30 N C 0.527 175.628 175.510 -0.682 0.000 1.022 30 N CA 0.371 53.165 53.050 -0.427 0.000 0.935 30 N CB 1.089 39.378 38.487 -0.330 0.000 1.147 30 N HN 0.847 nan 8.380 nan 0.000 0.512 31 S N 2.848 118.310 115.700 -0.396 0.000 2.382 31 S HA -0.218 4.253 4.470 0.002 0.000 0.228 31 S C 1.587 176.111 174.600 -0.126 0.000 1.027 31 S CA 0.797 58.875 58.200 -0.204 0.000 0.991 31 S CB -0.204 63.053 63.200 0.095 0.000 0.823 31 S HN 0.728 nan 8.310 nan 0.000 0.469 32 Q N 0.958 120.700 119.800 -0.096 0.000 2.084 32 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 32 Q C 1.235 177.178 176.000 -0.094 0.000 0.978 32 Q CA 1.440 57.206 55.803 -0.063 0.000 0.844 32 Q CB -0.064 28.653 28.738 -0.035 0.000 0.898 32 Q HN 0.544 nan 8.270 nan 0.000 0.426 33 E N 0.220 120.330 120.200 -0.150 0.000 2.479 33 E HA 0.085 4.436 4.350 0.002 0.000 0.193 33 E C 0.328 176.822 176.600 -0.177 0.000 1.049 33 E CA -0.076 56.230 56.400 -0.156 0.000 0.870 33 E CB 0.254 29.859 29.700 -0.158 0.000 0.944 33 E HN 0.400 nan 8.360 nan 0.000 0.492 34 L N 1.205 122.294 121.223 -0.223 0.000 3.795 34 L HA -0.300 4.041 4.340 0.002 0.000 0.489 34 L C 0.150 176.939 176.870 -0.135 0.000 1.259 34 L CA 0.858 55.615 54.840 -0.139 0.000 0.765 34 L CB -1.759 40.295 42.059 -0.007 0.000 1.519 34 L HN 0.262 nan 8.230 nan 0.000 0.842 35 K N -2.033 118.156 120.400 -0.351 0.000 2.685 35 K HA 0.588 4.909 4.320 0.002 0.000 0.290 35 K C -0.941 175.485 176.600 -0.291 0.000 1.018 35 K CA -1.091 55.086 56.287 -0.184 0.000 0.860 35 K CB 1.102 33.516 32.500 -0.143 0.000 1.498 35 K HN -0.033 nan 8.250 nan 0.000 0.390 36 c N 1.431 119.952 118.600 -0.132 0.000 2.527 36 c HA 0.561 5.132 4.570 0.002 0.000 0.396 36 c C 0.066 173.977 174.090 -0.298 0.000 1.289 36 c CA -0.290 55.926 56.329 -0.190 0.000 2.047 36 c CB -0.423 42.047 42.510 -0.066 0.000 2.568 36 c HN 0.598 nan 8.230 nan 0.000 0.573 37 c N 3.554 121.833 118.600 -0.536 0.000 2.507 37 c HA 0.545 5.116 4.570 0.002 0.000 0.319 37 c C 0.178 174.127 174.090 -0.236 0.000 1.208 37 c CA -1.032 55.047 56.329 -0.418 0.000 1.619 37 c CB 1.034 43.237 42.510 -0.511 0.000 2.230 37 c HN 0.972 nan 8.230 nan 0.000 0.492 38 K N 2.804 123.176 120.400 -0.046 0.000 2.326 38 K HA 0.419 4.740 4.320 0.002 0.000 0.275 38 K C -0.489 176.214 176.600 0.171 0.000 1.018 38 K CA -0.186 56.136 56.287 0.057 0.000 0.962 38 K CB 0.432 32.961 32.500 0.048 0.000 0.953 38 K HN 0.392 nan 8.250 nan 0.000 0.475 39 L N 2.352 123.706 121.223 0.219 0.000 2.439 39 L HA 0.199 4.540 4.340 0.002 0.000 0.261 39 L C 0.015 177.012 176.870 0.212 0.000 1.153 39 L CA -0.596 54.393 54.840 0.249 0.000 0.808 39 L CB 0.952 43.190 42.059 0.299 0.000 1.126 39 L HN 0.875 nan 8.230 nan 0.000 0.460 40 c N 1.717 120.371 118.600 0.090 0.000 2.330 40 c HA 0.320 4.891 4.570 0.002 0.000 0.344 40 c C 0.631 174.572 174.090 -0.248 0.000 1.273 40 c CA -1.128 55.173 56.329 -0.046 0.000 1.879 40 c CB 0.564 43.014 42.510 -0.100 0.000 2.376 40 c HN 0.753 nan 8.230 nan 0.000 0.534 41 K N 3.140 123.295 120.400 -0.409 0.000 2.319 41 K HA 0.269 4.590 4.320 0.002 0.000 0.265 41 K C -2.752 173.564 176.600 -0.472 0.000 1.000 41 K CA -0.749 55.019 56.287 -0.866 0.000 0.943 41 K CB -0.157 32.043 32.500 -0.500 0.000 0.950 41 K HN 0.255 nan 8.250 nan 0.000 0.485 42 P HA -0.041 nan 4.420 nan 0.000 0.262 42 P C 0.478 177.743 177.300 -0.059 0.000 1.182 42 P CA 1.266 64.276 63.100 -0.149 0.000 0.761 42 P CB 0.616 32.274 31.700 -0.070 0.000 0.795 43 G N 1.299 110.106 108.800 0.013 0.000 2.195 43 G HA2 -0.166 3.795 3.960 0.002 0.000 0.224 43 G HA3 -0.166 3.795 3.960 0.002 0.000 0.224 43 G C 0.212 175.155 174.900 0.072 0.000 0.990 43 G CA 0.270 45.413 45.100 0.071 0.000 0.639 43 G HN 0.861 nan 8.290 nan 0.000 0.514 44 T N -1.798 112.753 114.554 -0.005 0.000 2.887 44 T HA 0.825 5.176 4.350 0.002 0.000 0.292 44 T C -0.570 174.143 174.700 0.022 0.000 1.087 44 T CA -0.124 61.961 62.100 -0.024 0.000 1.009 44 T CB 2.774 71.534 68.868 -0.180 0.000 1.203 44 T HN 1.678 nan 8.240 nan 0.000 0.518 45 Y N -1.506 118.703 120.300 -0.151 0.000 2.655 45 Y HA 0.783 5.334 4.550 0.002 0.000 0.336 45 Y C -0.126 175.688 175.900 -0.145 0.000 1.154 45 Y CA -1.375 56.622 58.100 -0.172 0.000 1.055 45 Y CB 1.291 39.633 38.460 -0.198 0.000 1.295 45 Y HN 0.665 nan 8.280 nan 0.000 0.465 46 S N 1.959 117.550 115.700 -0.181 0.000 2.700 46 S HA 0.027 4.498 4.470 0.002 0.000 0.321 46 S C 0.574 174.952 174.600 -0.370 0.000 1.161 46 S CA 0.040 58.096 58.200 -0.239 0.000 1.078 46 S CB -0.803 62.334 63.200 -0.105 0.000 1.302 46 S HN 0.786 nan 8.310 nan 0.000 0.540 47 D N 3.058 123.027 120.400 -0.718 0.000 2.097 47 D HA -0.081 4.561 4.640 0.002 0.000 0.197 47 D C 0.025 175.937 176.300 -0.647 0.000 0.984 47 D CA 1.463 55.037 54.000 -0.710 0.000 0.826 47 D CB 0.186 40.598 40.800 -0.646 0.000 0.973 47 D HN 0.679 nan 8.370 nan 0.000 0.460 48 H N -0.428 118.579 119.070 -0.105 0.000 2.877 48 H HA 0.255 4.812 4.556 0.002 0.000 0.347 48 H C -0.214 175.099 175.328 -0.024 0.000 1.042 48 H CA -0.715 55.314 56.048 -0.032 0.000 1.276 48 H CB 1.408 31.160 29.762 -0.018 0.000 1.681 48 H HN 0.127 nan 8.280 nan 0.000 0.521 49 R N 1.122 121.686 120.500 0.106 0.000 2.679 49 R HA 0.307 4.648 4.340 0.002 0.000 0.269 49 R C 0.369 176.724 176.300 0.093 0.000 1.076 49 R CA -0.469 55.685 56.100 0.089 0.000 1.160 49 R CB 0.255 30.605 30.300 0.083 0.000 1.054 49 R HN 0.613 nan 8.270 nan 0.000 0.507 50 c N 1.559 120.207 118.600 0.081 0.000 2.702 50 c HA 0.327 4.898 4.570 0.002 0.000 0.411 50 c C -0.097 174.007 174.090 0.022 0.000 1.286 50 c CA -0.450 55.900 56.329 0.034 0.000 1.979 50 c CB -0.389 42.109 42.510 -0.020 0.000 2.728 50 c HN 1.035 nan 8.230 nan 0.000 0.652 51 D N 0.658 121.063 120.400 0.008 0.000 2.867 51 D HA 0.285 4.926 4.640 0.002 0.000 0.308 51 D C 0.585 176.828 176.300 -0.095 0.000 1.202 51 D CA -0.776 53.216 54.000 -0.014 0.000 1.035 51 D CB 0.475 41.306 40.800 0.053 0.000 1.427 51 D HN 0.674 nan 8.370 nan 0.000 0.570 52 K N -0.923 119.346 120.400 -0.218 0.000 2.360 52 K HA -0.142 4.179 4.320 0.002 0.000 0.201 52 K C 0.699 176.981 176.600 -0.530 0.000 1.046 52 K CA 1.304 57.339 56.287 -0.420 0.000 0.945 52 K CB -0.458 31.698 32.500 -0.572 0.000 0.750 52 K HN 0.393 nan 8.250 nan 0.000 0.464 53 Y N 0.451 120.734 120.300 -0.029 0.000 2.535 53 Y HA 0.221 4.772 4.550 0.002 0.000 0.266 53 Y C 1.162 177.045 175.900 -0.029 0.000 1.088 53 Y CA -0.157 57.926 58.100 -0.028 0.000 1.285 53 Y CB 0.867 39.310 38.460 -0.029 0.000 1.166 53 Y HN 0.107 nan 8.280 nan 0.000 0.525 54 S N -1.070 114.694 115.700 0.107 0.000 2.618 54 S HA 0.348 4.819 4.470 0.002 0.000 0.277 54 S C -1.179 173.431 174.600 0.017 0.000 1.138 54 S CA -0.908 57.328 58.200 0.059 0.000 0.844 54 S CB 1.504 64.745 63.200 0.068 0.000 1.127 54 S HN 0.070 nan 8.310 nan 0.000 0.474 55 D N 0.961 121.364 120.400 0.006 0.000 2.414 55 D HA 0.346 4.987 4.640 0.002 0.000 0.259 55 D C -0.082 176.224 176.300 0.010 0.000 1.269 55 D CA 0.192 54.186 54.000 -0.010 0.000 1.028 55 D CB 0.902 41.693 40.800 -0.014 0.000 1.093 55 D HN 0.608 nan 8.370 nan 0.000 0.545 56 T N 0.795 115.357 114.554 0.014 0.000 2.940 56 T HA 0.185 4.536 4.350 0.002 0.000 0.309 56 T C 0.409 175.111 174.700 0.004 0.000 1.056 56 T CA 0.074 62.192 62.100 0.030 0.000 1.137 56 T CB 0.184 69.085 68.868 0.055 0.000 0.976 56 T HN 0.145 nan 8.240 nan 0.000 0.547 57 I N 2.815 123.387 120.570 0.003 0.000 2.306 57 I HA 0.214 4.385 4.170 0.002 0.000 0.288 57 I C -0.078 175.952 176.117 -0.145 0.000 1.036 57 I CA -0.581 60.702 61.300 -0.028 0.000 1.221 57 I CB 0.608 38.647 38.000 0.064 0.000 1.385 57 I HN 0.595 nan 8.210 nan 0.000 0.472 58 c N 5.473 123.966 118.600 -0.177 0.000 2.285 58 c HA 0.595 5.166 4.570 0.002 0.000 0.335 58 c C 1.046 174.912 174.090 -0.373 0.000 1.267 58 c CA -0.502 55.654 56.329 -0.289 0.000 1.762 58 c CB 0.104 42.492 42.510 -0.203 0.000 2.365 58 c HN 0.896 nan 8.230 nan 0.000 0.527 59 G N 1.914 110.368 108.800 -0.576 0.000 2.410 59 G HA2 0.423 4.384 3.960 0.002 0.000 0.330 59 G HA3 0.423 4.384 3.960 0.002 0.000 0.330 59 G C -0.511 174.260 174.900 -0.214 0.000 1.142 59 G CA -0.250 44.596 45.100 -0.424 0.000 0.902 59 G HN 0.818 nan 8.290 nan 0.000 0.491 60 H N -0.320 118.767 119.070 0.029 0.000 2.848 60 H HA 0.064 4.621 4.556 0.002 0.000 0.341 60 H C 0.460 175.893 175.328 0.175 0.000 1.060 60 H CA -0.011 56.087 56.048 0.082 0.000 1.444 60 H CB 0.866 30.659 29.762 0.052 0.000 1.446 60 H HN 0.304 nan 8.280 nan 0.000 0.583 61 c N 6.755 125.517 118.600 0.269 0.000 2.634 61 c HA 0.080 4.651 4.570 0.002 0.000 0.418 61 c C -1.179 172.985 174.090 0.123 0.000 1.373 61 c CA -0.906 55.523 56.329 0.167 0.000 1.756 61 c CB -0.378 42.195 42.510 0.104 0.000 2.589 61 c HN 0.636 nan 8.230 nan 0.000 0.602 62 P HA 0.155 nan 4.420 nan 0.000 0.274 62 P C -0.375 176.948 177.300 0.039 0.000 1.256 62 P CA -0.175 62.954 63.100 0.048 0.000 0.795 62 P CB 0.297 32.005 31.700 0.014 0.000 1.038 63 S N 0.499 116.218 115.700 0.031 0.000 2.561 63 S HA -0.038 4.433 4.470 0.002 0.000 0.294 63 S C 0.432 175.053 174.600 0.036 0.000 1.294 63 S CA 0.434 58.653 58.200 0.031 0.000 1.055 63 S CB -0.674 62.538 63.200 0.019 0.000 0.819 63 S HN 0.592 nan 8.310 nan 0.000 0.503 64 D N -0.172 120.259 120.400 0.051 0.000 2.981 64 D HA -0.137 4.504 4.640 0.002 0.000 0.223 64 D C 0.278 176.641 176.300 0.105 0.000 1.151 64 D CA 1.687 55.727 54.000 0.066 0.000 0.827 64 D CB -1.867 38.958 40.800 0.041 0.000 1.101 64 D HN 0.812 nan 8.370 nan 0.000 0.426 65 T N -2.431 112.199 114.554 0.126 0.000 2.841 65 T HA 0.783 5.134 4.350 0.002 0.000 0.296 65 T C -0.488 174.357 174.700 0.242 0.000 1.166 65 T CA -1.004 61.186 62.100 0.149 0.000 1.007 65 T CB 2.929 71.797 68.868 0.000 0.000 1.253 65 T HN 0.239 nan 8.240 nan 0.000 0.511 66 F N -1.503 118.476 119.950 0.048 0.000 2.741 66 F HA 0.833 5.361 4.527 0.001 0.000 0.313 66 F C -1.243 174.607 175.800 0.082 0.000 1.153 66 F CA -0.770 57.266 58.000 0.061 0.000 0.931 66 F CB 1.447 40.491 39.000 0.073 0.000 1.335 66 F HN 0.943 nan 8.300 nan 0.000 0.460 67 T N -1.785 112.821 114.554 0.087 0.000 2.971 67 T HA 0.472 4.824 4.350 0.002 0.000 0.304 67 T C -0.686 174.153 174.700 0.232 0.000 1.038 67 T CA -0.493 61.630 62.100 0.037 0.000 1.007 67 T CB 1.400 70.228 68.868 -0.067 0.000 1.055 67 T HN 0.686 nan 8.240 nan 0.000 0.451 68 S N 2.068 117.937 115.700 0.281 0.000 2.524 68 S HA 0.389 4.860 4.470 0.002 0.000 0.215 68 S C 0.751 175.425 174.600 0.122 0.000 0.986 68 S CA -0.395 57.939 58.200 0.224 0.000 0.911 68 S CB -0.473 62.889 63.200 0.270 0.000 0.805 68 S HN 0.843 nan 8.310 nan 0.000 0.501 69 I N -3.355 117.268 120.570 0.088 0.000 3.191 69 I HA 0.580 4.752 4.170 0.002 0.000 0.313 69 I C -1.303 174.828 176.117 0.023 0.000 1.193 69 I CA -1.452 59.904 61.300 0.093 0.000 0.968 69 I CB 1.014 39.084 38.000 0.117 0.000 1.262 69 I HN -0.213 nan 8.210 nan 0.000 0.456 70 Y N 3.038 123.362 120.300 0.040 0.000 2.526 70 Y HA 0.224 4.775 4.550 0.001 0.000 0.330 70 Y C 0.373 176.283 175.900 0.016 0.000 1.156 70 Y CA 0.818 58.936 58.100 0.029 0.000 1.419 70 Y CB 0.325 38.804 38.460 0.032 0.000 1.250 70 Y HN 0.786 nan 8.280 nan 0.000 0.540 71 N N 0.446 119.186 118.700 0.066 0.000 2.902 71 N HA 0.559 5.300 4.740 0.002 0.000 0.268 71 N C -1.040 174.454 175.510 -0.028 0.000 1.450 71 N CA -1.172 51.885 53.050 0.012 0.000 0.819 71 N CB 1.414 39.884 38.487 -0.029 0.000 1.540 71 N HN 0.392 nan 8.380 nan 0.000 0.545 72 R N -0.680 119.760 120.500 -0.100 0.000 2.659 72 R HA 0.311 4.653 4.340 0.002 0.000 0.418 72 R C -0.510 175.675 176.300 -0.192 0.000 1.076 72 R CA -0.410 55.594 56.100 -0.159 0.000 1.093 72 R CB 0.697 30.824 30.300 -0.288 0.000 1.400 72 R HN 0.559 nan 8.270 nan 0.000 0.583 73 S N 2.049 117.632 115.700 -0.195 0.000 2.531 73 S HA 0.147 4.618 4.470 0.002 0.000 0.279 73 S C -1.588 172.833 174.600 -0.300 0.000 1.305 73 S CA -1.360 56.634 58.200 -0.343 0.000 1.058 73 S CB 0.747 63.698 63.200 -0.416 0.000 0.899 73 S HN 0.064 nan 8.310 nan 0.000 0.493 74 P HA 0.203 nan 4.420 nan 0.000 0.245 74 P C -0.711 176.620 177.300 0.051 0.000 1.212 74 P CA 0.394 63.371 63.100 -0.205 0.000 0.774 74 P CB -0.352 31.186 31.700 -0.270 0.000 0.999 75 W N -3.339 117.842 121.300 -0.199 0.000 2.982 75 W HA 0.493 5.154 4.660 0.001 0.000 0.344 75 W C -1.547 174.554 176.519 -0.696 0.000 1.215 75 W CA -0.948 56.000 57.345 -0.661 0.000 1.182 75 W CB -0.214 28.982 29.460 -0.440 0.000 1.437 75 W HN -0.407 nan 8.180 nan 0.000 0.570 76 c N 2.312 120.603 118.600 -0.516 0.000 2.443 76 c HA 0.430 5.001 4.570 0.002 0.000 0.369 76 c C 0.360 174.205 174.090 -0.409 0.000 1.241 76 c CA -0.299 55.713 56.329 -0.528 0.000 2.413 76 c CB -0.094 42.216 42.510 -0.333 0.000 2.451 76 c HN 0.589 nan 8.230 nan 0.000 0.595 77 H N 1.044 119.911 119.070 -0.339 0.000 2.646 77 H HA 0.230 4.787 4.556 0.002 0.000 0.325 77 H C 0.452 175.705 175.328 -0.124 0.000 1.075 77 H CA 0.076 55.952 56.048 -0.288 0.000 1.421 77 H CB 0.784 30.171 29.762 -0.625 0.000 1.461 77 H HN 0.757 nan 8.280 nan 0.000 0.525 78 S N 1.872 117.655 115.700 0.138 0.000 2.568 78 S HA 0.075 4.546 4.470 0.002 0.000 0.282 78 S C 0.556 175.337 174.600 0.303 0.000 1.338 78 S CA -0.769 57.525 58.200 0.156 0.000 1.045 78 S CB 0.294 63.543 63.200 0.082 0.000 0.873 78 S HN 0.550 nan 8.310 nan 0.000 0.516 79 c N 3.013 121.775 118.600 0.270 0.000 2.534 79 c HA 0.427 4.998 4.570 0.002 0.000 0.385 79 c C 1.440 175.604 174.090 0.123 0.000 1.264 79 c CA -0.716 55.754 56.329 0.235 0.000 2.342 79 c CB -0.105 42.489 42.510 0.139 0.000 2.564 79 c HN 0.920 nan 8.230 nan 0.000 0.603 80 R N 0.930 121.473 120.500 0.072 0.000 2.811 80 R HA 0.326 4.667 4.340 0.002 0.000 0.265 80 R C 0.821 177.136 176.300 0.024 0.000 1.026 80 R CA 0.407 56.531 56.100 0.040 0.000 1.142 80 R CB 0.175 30.479 30.300 0.006 0.000 1.027 80 R HN 0.950 nan 8.270 nan 0.000 0.465 81 G N 2.033 110.845 108.800 0.019 0.000 2.588 81 G HA2 0.267 4.228 3.960 0.002 0.000 0.281 81 G HA3 0.267 4.228 3.960 0.002 0.000 0.281 81 G C -2.279 172.623 174.900 0.002 0.000 1.236 81 G CA -1.157 43.950 45.100 0.011 0.000 0.969 81 G HN 0.348 nan 8.290 nan 0.000 0.504 82 P HA 0.070 nan 4.420 nan 0.000 0.264 82 P C 0.049 177.346 177.300 -0.005 0.000 1.179 82 P CA -0.174 62.922 63.100 -0.005 0.000 0.763 82 P CB 0.223 31.920 31.700 -0.004 0.000 0.806 83 c N 3.542 122.137 118.600 -0.008 0.000 2.634 83 c HA 0.328 4.899 4.570 0.002 0.000 0.418 83 c C 1.726 175.814 174.090 -0.004 0.000 1.373 83 c CA 0.037 56.363 56.329 -0.005 0.000 1.756 83 c CB -0.608 41.899 42.510 -0.005 0.000 2.589 83 c HN 0.720 nan 8.230 nan 0.000 0.602 84 G N 3.037 111.835 108.800 -0.003 0.000 2.683 84 G HA2 0.437 4.398 3.960 0.002 0.000 0.260 84 G HA3 0.437 4.398 3.960 0.002 0.000 0.260 84 G C 0.297 175.193 174.900 -0.005 0.000 1.238 84 G CA -0.048 45.049 45.100 -0.004 0.000 0.934 84 G HN 0.927 nan 8.290 nan 0.000 0.534 85 T N -3.169 111.381 114.554 -0.006 0.000 2.926 85 T HA 0.357 4.708 4.350 0.002 0.000 0.307 85 T C 1.014 175.709 174.700 -0.010 0.000 1.059 85 T CA 1.131 63.226 62.100 -0.007 0.000 1.122 85 T CB 0.513 69.376 68.868 -0.008 0.000 0.972 85 T HN 2.258 nan 8.240 nan 0.000 0.545 86 N N 0.365 119.059 118.700 -0.010 0.000 3.016 86 N HA -0.139 4.602 4.740 0.002 0.000 0.223 86 N C 0.105 175.609 175.510 -0.009 0.000 0.922 86 N CA 0.772 53.813 53.050 -0.015 0.000 0.998 86 N CB -1.579 36.894 38.487 -0.024 0.000 1.064 86 N HN 0.906 nan 8.380 nan 0.000 0.566 87 R N -0.426 120.073 120.500 -0.001 0.000 2.808 87 R HA 0.854 5.195 4.340 0.002 0.000 0.272 87 R C -0.260 176.047 176.300 0.012 0.000 0.995 87 R CA -0.035 56.071 56.100 0.011 0.000 0.917 87 R CB 1.663 31.970 30.300 0.011 0.000 1.217 87 R HN 0.997 nan 8.270 nan 0.000 0.471 88 V N -2.281 117.647 119.914 0.023 0.000 2.735 88 V HA 0.521 4.642 4.120 0.002 0.000 0.310 88 V C -0.120 175.968 176.094 -0.011 0.000 1.061 88 V CA -0.923 61.382 62.300 0.008 0.000 0.913 88 V CB 2.125 33.955 31.823 0.013 0.000 1.005 88 V HN 0.785 nan 8.190 nan 0.000 0.428 89 E N 2.295 122.476 120.200 -0.032 0.000 2.194 89 E HA 0.433 4.784 4.350 0.002 0.000 0.284 89 E C 0.511 177.053 176.600 -0.097 0.000 1.035 89 E CA -0.139 56.225 56.400 -0.061 0.000 0.836 89 E CB 1.875 31.546 29.700 -0.048 0.000 1.070 89 E HN 0.922 nan 8.360 nan 0.000 0.401 90 V N 0.989 120.798 119.914 -0.176 0.000 3.085 90 V HA 0.252 4.373 4.120 0.002 0.000 0.245 90 V C 0.498 176.488 176.094 -0.174 0.000 1.114 90 V CA 0.347 62.515 62.300 -0.221 0.000 1.108 90 V CB 0.811 32.362 31.823 -0.453 0.000 0.798 90 V HN 0.474 nan 8.190 nan 0.000 0.471 91 T N 4.052 118.507 114.554 -0.165 0.000 2.881 91 T HA 0.586 4.938 4.350 0.002 0.000 0.291 91 T C -2.913 171.727 174.700 -0.100 0.000 0.990 91 T CA -0.874 61.153 62.100 -0.121 0.000 0.976 91 T CB 2.646 71.438 68.868 -0.126 0.000 0.970 91 T HN 0.319 nan 8.240 nan 0.000 0.438 92 P HA 0.352 nan 4.420 nan 0.000 0.281 92 P C -0.157 177.104 177.300 -0.065 0.000 1.281 92 P CA -0.758 62.306 63.100 -0.061 0.000 0.811 92 P CB 0.773 32.449 31.700 -0.040 0.000 1.154 93 c N 1.841 120.411 118.600 -0.050 0.000 2.629 93 c HA 0.498 5.069 4.570 0.002 0.000 0.410 93 c C 0.625 174.713 174.090 -0.003 0.000 1.339 93 c CA 0.803 57.108 56.329 -0.039 0.000 1.810 93 c CB -1.911 40.599 42.510 -0.001 0.000 2.549 93 c HN 0.776 nan 8.230 nan 0.000 0.589 94 T N 3.420 117.981 114.554 0.013 0.000 2.841 94 T HA 0.538 4.889 4.350 0.002 0.000 0.296 94 T C -2.268 172.493 174.700 0.103 0.000 1.166 94 T CA -1.206 60.920 62.100 0.043 0.000 1.007 94 T CB 1.598 70.478 68.868 0.021 0.000 1.253 94 T HN 0.243 nan 8.240 nan 0.000 0.511 95 P HA -0.058 nan 4.420 nan 0.000 0.218 95 P C 1.429 178.838 177.300 0.181 0.000 1.146 95 P CA 1.623 64.808 63.100 0.143 0.000 0.813 95 P CB -0.112 31.657 31.700 0.114 0.000 0.778 96 T N -6.281 108.357 114.554 0.141 0.000 3.040 96 T HA 0.126 4.477 4.350 0.002 0.000 0.250 96 T C 0.536 175.323 174.700 0.145 0.000 1.058 96 T CA 0.223 62.409 62.100 0.144 0.000 0.988 96 T CB -0.626 68.290 68.868 0.080 0.000 0.993 96 T HN 0.143 nan 8.240 nan 0.000 0.519 97 T N 0.119 114.711 114.554 0.064 0.000 2.916 97 T HA 0.547 4.898 4.350 0.002 0.000 0.298 97 T C -0.865 173.595 174.700 -0.401 0.000 1.031 97 T CA -0.948 61.074 62.100 -0.130 0.000 0.993 97 T CB 1.899 70.712 68.868 -0.092 0.000 1.045 97 T HN 0.044 nan 8.240 nan 0.000 0.454 98 N N 1.549 119.689 118.700 -0.934 0.000 2.399 98 N HA 0.178 4.919 4.740 0.002 0.000 0.250 98 N C 0.092 175.355 175.510 -0.412 0.000 1.272 98 N CA -0.783 51.634 53.050 -1.054 0.000 0.928 98 N CB 0.835 38.552 38.487 -1.284 0.000 1.158 98 N HN 0.722 nan 8.380 nan 0.000 0.463 99 R N 2.104 122.453 120.500 -0.251 0.000 2.489 99 R HA 0.155 4.497 4.340 0.002 0.000 0.287 99 R C -0.442 175.780 176.300 -0.130 0.000 1.053 99 R CA 0.122 56.138 56.100 -0.140 0.000 1.036 99 R CB 0.053 30.307 30.300 -0.077 0.000 0.966 99 R HN 0.529 nan 8.270 nan 0.000 0.432 100 I N 5.040 125.541 120.570 -0.116 0.000 2.389 100 I HA 0.237 4.408 4.170 0.002 0.000 0.288 100 I C -0.417 175.650 176.117 -0.083 0.000 0.999 100 I CA -0.861 60.383 61.300 -0.094 0.000 1.129 100 I CB 1.772 39.702 38.000 -0.115 0.000 1.288 100 I HN 0.610 nan 8.210 nan 0.000 0.444 101 c N 5.323 123.924 118.600 0.001 0.000 2.351 101 c HA 0.529 5.100 4.570 0.002 0.000 0.326 101 c C 0.290 174.497 174.090 0.194 0.000 1.272 101 c CA -0.485 55.867 56.329 0.038 0.000 1.650 101 c CB 0.377 42.902 42.510 0.026 0.000 2.257 101 c HN 0.738 nan 8.230 nan 0.000 0.505 102 H N -0.531 118.529 119.070 -0.017 0.000 2.754 102 H HA 0.443 5.000 4.556 0.002 0.000 0.352 102 H C -0.339 174.981 175.328 -0.014 0.000 1.213 102 H CA -0.843 55.198 56.048 -0.012 0.000 1.244 102 H CB 1.459 31.218 29.762 -0.006 0.000 1.843 102 H HN 0.591 nan 8.280 nan 0.000 0.587 103 c N 1.760 120.406 118.600 0.078 0.000 2.604 103 c HA 0.040 4.611 4.570 0.002 0.000 0.396 103 c C 0.631 174.748 174.090 0.044 0.000 1.282 103 c CA -0.551 55.791 56.329 0.022 0.000 2.292 103 c CB -0.308 42.184 42.510 -0.029 0.000 2.633 103 c HN 0.815 nan 8.230 nan 0.000 0.620 104 D N 0.807 121.220 120.400 0.021 0.000 2.346 104 D HA 0.094 4.735 4.640 0.002 0.000 0.249 104 D C 1.201 177.518 176.300 0.029 0.000 1.308 104 D CA 0.196 54.211 54.000 0.025 0.000 0.987 104 D CB 0.242 41.049 40.800 0.011 0.000 1.114 104 D HN 0.579 nan 8.370 nan 0.000 0.529 105 S N -0.964 114.753 115.700 0.029 0.000 2.442 105 S HA -0.178 4.293 4.470 0.002 0.000 0.236 105 S C 0.947 175.568 174.600 0.034 0.000 1.007 105 S CA 0.575 58.794 58.200 0.033 0.000 0.965 105 S CB -0.554 62.662 63.200 0.027 0.000 0.773 105 S HN 0.525 nan 8.310 nan 0.000 0.504 106 N N 0.944 119.659 118.700 0.025 0.000 2.230 106 N HA 0.286 5.027 4.740 0.002 0.000 0.202 106 N C -0.542 174.983 175.510 0.025 0.000 1.119 106 N CA 0.076 53.143 53.050 0.028 0.000 0.851 106 N CB 0.782 39.279 38.487 0.017 0.000 0.990 106 N HN 0.291 nan 8.380 nan 0.000 0.497 107 S N 0.014 115.723 115.700 0.015 0.000 2.632 107 S HA 0.582 5.053 4.470 0.002 0.000 0.289 107 S C -1.102 173.509 174.600 0.018 0.000 1.115 107 S CA -0.730 57.444 58.200 -0.042 0.000 0.889 107 S CB 1.466 64.601 63.200 -0.108 0.000 1.116 107 S HN 0.298 nan 8.310 nan 0.000 0.486 108 Y N -1.753 118.535 120.300 -0.020 0.000 2.536 108 Y HA 0.743 5.294 4.550 0.001 0.000 0.347 108 Y C -0.307 175.569 175.900 -0.040 0.000 1.000 108 Y CA -1.404 56.677 58.100 -0.032 0.000 1.051 108 Y CB 0.322 38.764 38.460 -0.029 0.000 1.259 108 Y HN 0.635 nan 8.280 nan 0.000 0.468 109 c N 5.342 123.992 118.600 0.082 0.000 2.442 109 c HA 0.228 4.799 4.570 0.002 0.000 0.362 109 c C 1.445 175.588 174.090 0.088 0.000 1.242 109 c CA -0.394 55.935 56.329 -0.001 0.000 1.741 109 c CB -1.441 41.037 42.510 -0.052 0.000 2.378 109 c HN 0.993 nan 8.230 nan 0.000 0.549 110 L N 5.688 126.916 121.223 0.008 0.000 2.179 110 L HA 0.370 4.711 4.340 0.002 0.000 0.208 110 L C 0.304 177.198 176.870 0.041 0.000 1.096 110 L CA 1.603 56.488 54.840 0.075 0.000 0.779 110 L CB -0.151 41.911 42.059 0.004 0.000 0.922 110 L HN 0.701 nan 8.230 nan 0.000 0.443 111 L N 0.297 121.523 121.223 0.005 0.000 2.491 111 L HA 0.414 4.755 4.340 0.002 0.000 0.267 111 L C -0.930 175.935 176.870 -0.008 0.000 0.971 111 L CA -0.379 54.462 54.840 0.002 0.000 0.857 111 L CB 1.203 43.261 42.059 -0.002 0.000 1.226 111 L HN -0.049 nan 8.230 nan 0.000 0.408 112 K N 3.272 123.668 120.400 -0.007 0.000 2.098 112 K HA 0.875 5.196 4.320 0.002 0.000 0.258 112 K C -0.223 176.376 176.600 -0.002 0.000 0.973 112 K CA -0.491 55.788 56.287 -0.013 0.000 0.898 112 K CB 1.689 34.176 32.500 -0.022 0.000 1.057 112 K HN 0.695 nan 8.250 nan 0.000 0.447 113 A N 0.766 123.588 122.820 0.004 0.000 2.246 113 A HA 0.207 4.528 4.320 0.002 0.000 0.291 113 A C 0.935 178.527 177.584 0.012 0.000 1.103 113 A CA -0.375 51.668 52.037 0.009 0.000 0.844 113 A CB 0.557 19.565 19.000 0.013 0.000 1.136 113 A HN 0.715 nan 8.150 nan 0.000 0.500 114 S N 0.094 115.803 115.700 0.015 0.000 2.419 114 S HA -0.131 4.340 4.470 0.002 0.000 0.233 114 S C 1.120 175.734 174.600 0.024 0.000 1.016 114 S CA 1.622 59.833 58.200 0.018 0.000 0.974 114 S CB -0.348 62.864 63.200 0.019 0.000 0.786 114 S HN 0.859 nan 8.310 nan 0.000 0.492 115 D N -0.373 120.040 120.400 0.022 0.000 2.339 115 D HA 0.244 4.885 4.640 0.002 0.000 0.217 115 D C 1.211 177.533 176.300 0.036 0.000 1.050 115 D CA 0.731 54.744 54.000 0.020 0.000 0.856 115 D CB -0.406 40.390 40.800 -0.006 0.000 0.922 115 D HN 0.368 nan 8.370 nan 0.000 0.518 116 G N 0.234 109.060 108.800 0.043 0.000 2.179 116 G HA2 -0.294 3.667 3.960 0.002 0.000 0.220 116 G HA3 -0.294 3.667 3.960 0.002 0.000 0.220 116 G C 0.071 175.032 174.900 0.101 0.000 0.990 116 G CA -0.121 45.022 45.100 0.073 0.000 0.646 116 G HN 0.588 nan 8.290 nan 0.000 0.517 117 N N -0.048 118.697 118.700 0.075 0.000 2.492 117 N HA 0.372 5.113 4.740 0.002 0.000 0.262 117 N C 0.448 175.982 175.510 0.040 0.000 1.202 117 N CA 0.394 53.493 53.050 0.081 0.000 0.926 117 N CB 0.574 39.080 38.487 0.032 0.000 1.078 117 N HN 0.404 nan 8.380 nan 0.000 0.454 118 c N 4.607 123.230 118.600 0.039 0.000 2.373 118 c HA 0.297 4.868 4.570 0.002 0.000 0.354 118 c C 1.700 175.786 174.090 -0.006 0.000 1.249 118 c CA -0.654 55.670 56.329 -0.008 0.000 1.784 118 c CB -0.968 41.521 42.510 -0.035 0.000 2.408 118 c HN 0.684 nan 8.230 nan 0.000 0.542 119 V N 4.760 124.668 119.914 -0.010 0.000 2.346 119 V HA 0.046 4.167 4.120 0.002 0.000 0.244 119 V C 1.330 177.411 176.094 -0.021 0.000 1.037 119 V CA 1.679 63.973 62.300 -0.010 0.000 1.029 119 V CB -0.262 31.557 31.823 -0.006 0.000 0.663 119 V HN 0.916 nan 8.190 nan 0.000 0.454 120 T N 0.029 114.565 114.554 -0.031 0.000 2.809 120 T HA 0.424 4.775 4.350 0.002 0.000 0.284 120 T C -0.633 174.016 174.700 -0.085 0.000 0.992 120 T CA -0.305 61.765 62.100 -0.049 0.000 0.957 120 T CB 1.210 70.054 68.868 -0.041 0.000 0.942 120 T HN 0.238 nan 8.240 nan 0.000 0.439 121 c N 2.959 121.494 118.600 -0.109 0.000 2.366 121 c HA 0.946 5.517 4.570 0.002 0.000 0.345 121 c C 0.629 174.561 174.090 -0.263 0.000 1.209 121 c CA -0.521 55.702 56.329 -0.176 0.000 2.050 121 c CB 0.393 42.828 42.510 -0.126 0.000 2.359 121 c HN 1.021 nan 8.230 nan 0.000 0.527 122 A N 3.898 126.418 122.820 -0.501 0.000 2.393 122 A HA 0.853 5.174 4.320 0.002 0.000 0.306 122 A C -2.859 174.385 177.584 -0.567 0.000 1.050 122 A CA -1.283 50.407 52.037 -0.578 0.000 0.724 122 A CB 1.105 19.639 19.000 -0.777 0.000 1.248 122 A HN 0.665 nan 8.150 nan 0.000 0.424 123 P HA 0.173 nan 4.420 nan 0.000 0.271 123 P C -0.622 176.689 177.300 0.019 0.000 1.216 123 P CA 0.019 63.053 63.100 -0.110 0.000 0.771 123 P CB 0.606 32.277 31.700 -0.049 0.000 0.864 124 K N 1.257 121.726 120.400 0.114 0.000 2.355 124 K HA 0.173 4.494 4.320 0.002 0.000 0.270 124 K C 0.474 177.150 176.600 0.127 0.000 1.003 124 K CA 0.030 56.456 56.287 0.232 0.000 0.957 124 K CB -0.008 32.593 32.500 0.167 0.000 0.939 124 K HN 0.405 nan 8.250 nan 0.000 0.482 125 T N 2.763 117.382 114.554 0.108 0.000 2.916 125 T HA 0.005 4.356 4.350 0.002 0.000 0.303 125 T C 0.163 174.878 174.700 0.026 0.000 1.025 125 T CA 0.012 62.140 62.100 0.047 0.000 1.142 125 T CB 0.426 69.303 68.868 0.015 0.000 0.947 125 T HN 0.360 nan 8.240 nan 0.000 0.544 126 K N 2.852 123.260 120.400 0.014 0.000 2.227 126 K HA 0.277 4.598 4.320 0.002 0.000 0.280 126 K C -0.505 176.093 176.600 -0.003 0.000 1.041 126 K CA -0.731 55.563 56.287 0.012 0.000 0.905 126 K CB 0.332 32.840 32.500 0.013 0.000 1.068 126 K HN 0.628 nan 8.250 nan 0.000 0.470 127 c N 4.090 122.696 118.600 0.010 0.000 2.648 127 c HA 0.227 4.798 4.570 0.002 0.000 0.419 127 c C 1.311 175.425 174.090 0.039 0.000 1.352 127 c CA -0.573 55.764 56.329 0.012 0.000 1.816 127 c CB -0.286 42.266 42.510 0.069 0.000 2.598 127 c HN 0.949 nan 8.230 nan 0.000 0.598 128 G N 2.156 110.962 108.800 0.009 0.000 2.651 128 G HA2 0.281 4.242 3.960 0.002 0.000 0.260 128 G HA3 0.281 4.242 3.960 0.002 0.000 0.260 128 G C -0.052 174.977 174.900 0.215 0.000 1.216 128 G CA -0.592 44.556 45.100 0.080 0.000 0.913 128 G HN 0.901 nan 8.290 nan 0.000 0.535 129 R N -0.422 120.177 120.500 0.164 0.000 2.502 129 R HA 0.336 4.677 4.340 0.002 0.000 0.292 129 R C 1.361 177.750 176.300 0.149 0.000 0.998 129 R CA 1.382 57.558 56.100 0.127 0.000 1.056 129 R CB -0.220 30.127 30.300 0.078 0.000 0.939 129 R HN 1.236 nan 8.270 nan 0.000 0.411 130 G N 2.527 111.356 108.800 0.047 0.000 2.175 130 G HA2 -0.290 3.671 3.960 0.002 0.000 0.244 130 G HA3 -0.290 3.671 3.960 0.002 0.000 0.244 130 G C -0.685 174.055 174.900 -0.267 0.000 0.982 130 G CA 0.130 45.160 45.100 -0.115 0.000 0.641 130 G HN 0.585 nan 8.290 nan 0.000 0.527 131 Y N -0.059 120.242 120.300 0.002 0.000 2.587 131 Y HA 0.695 5.246 4.550 0.002 0.000 0.337 131 Y C 0.835 176.737 175.900 0.002 0.000 1.065 131 Y CA -0.073 58.028 58.100 0.001 0.000 1.126 131 Y CB 2.198 40.659 38.460 0.002 0.000 1.279 131 Y HN 0.468 nan 8.280 nan 0.000 0.489 132 G N 0.547 109.450 108.800 0.172 0.000 2.692 132 G HA2 0.395 4.356 3.960 0.002 0.000 0.291 132 G HA3 0.395 4.356 3.960 0.002 0.000 0.291 132 G C -1.912 173.036 174.900 0.081 0.000 1.423 132 G CA -1.255 43.901 45.100 0.094 0.000 0.843 132 G HN 0.470 nan 8.290 nan 0.000 0.486 133 K N 0.226 120.657 120.400 0.052 0.000 2.484 133 K HA 0.136 4.457 4.320 0.002 0.000 0.280 133 K C 1.015 177.635 176.600 0.032 0.000 1.013 133 K CA 0.132 56.441 56.287 0.037 0.000 1.029 133 K CB 0.659 33.175 32.500 0.027 0.000 0.902 133 K HN 0.528 nan 8.250 nan 0.000 0.481 134 K N 2.304 122.720 120.400 0.027 0.000 2.370 134 K HA 0.135 4.456 4.320 0.002 0.000 0.194 134 K C 0.355 176.961 176.600 0.010 0.000 1.070 134 K CA 0.594 56.893 56.287 0.021 0.000 0.998 134 K CB 0.580 33.095 32.500 0.025 0.000 0.911 134 K HN 0.836 nan 8.250 nan 0.000 0.533 135 G N 0.154 108.957 108.800 0.005 0.000 2.367 135 G HA2 0.108 4.069 3.960 0.002 0.000 0.272 135 G HA3 0.108 4.069 3.960 0.002 0.000 0.272 135 G C -1.815 173.077 174.900 -0.013 0.000 1.271 135 G CA -0.793 44.305 45.100 -0.003 0.000 0.893 135 G HN 0.118 nan 8.290 nan 0.000 0.485 136 E N 0.328 120.514 120.200 -0.023 0.000 2.317 136 E HA 0.442 4.793 4.350 0.002 0.000 0.270 136 E C -1.089 175.477 176.600 -0.057 0.000 0.885 136 E CA -0.837 55.537 56.400 -0.043 0.000 0.760 136 E CB 2.452 32.129 29.700 -0.037 0.000 1.227 136 E HN 0.665 nan 8.360 nan 0.000 0.434 137 D N 0.505 120.851 120.400 -0.090 0.000 2.433 137 D HA -0.030 4.611 4.640 0.002 0.000 0.255 137 D C 0.736 176.980 176.300 -0.093 0.000 1.226 137 D CA -0.301 53.645 54.000 -0.091 0.000 1.015 137 D CB 0.627 41.361 40.800 -0.110 0.000 1.091 137 D HN 0.529 nan 8.370 nan 0.000 0.527 138 E N -0.969 119.184 120.200 -0.079 0.000 2.265 138 E HA -0.172 4.179 4.350 0.002 0.000 0.196 138 E C 1.845 178.396 176.600 -0.081 0.000 0.996 138 E CA 0.662 57.023 56.400 -0.065 0.000 0.832 138 E CB -0.106 29.566 29.700 -0.047 0.000 0.756 138 E HN 0.508 nan 8.360 nan 0.000 0.491 139 M N -1.505 118.013 119.600 -0.136 0.000 2.506 139 M HA 0.053 4.534 4.480 0.002 0.000 0.260 139 M C 1.061 177.230 176.300 -0.219 0.000 1.104 139 M CA 1.270 56.464 55.300 -0.176 0.000 1.112 139 M CB 0.645 33.078 32.600 -0.279 0.000 1.401 139 M HN 0.266 nan 8.290 nan 0.000 0.473 140 G N 0.908 109.582 108.800 -0.209 0.000 2.159 140 G HA2 -0.245 3.716 3.960 0.002 0.000 0.227 140 G HA3 -0.245 3.716 3.960 0.002 0.000 0.227 140 G C -0.157 174.611 174.900 -0.219 0.000 0.986 140 G CA 0.198 45.219 45.100 -0.132 0.000 0.651 140 G HN 0.506 nan 8.290 nan 0.000 0.523 141 N N 0.809 119.232 118.700 -0.462 0.000 2.513 141 N HA 0.523 5.264 4.740 0.002 0.000 0.274 141 N C 0.564 175.982 175.510 -0.153 0.000 1.189 141 N CA 0.499 53.306 53.050 -0.405 0.000 0.975 141 N CB 0.596 38.727 38.487 -0.593 0.000 1.157 141 N HN 0.125 nan 8.380 nan 0.000 0.465 142 T N 2.507 117.023 114.554 -0.064 0.000 2.870 142 T HA 0.271 4.622 4.350 0.002 0.000 0.300 142 T C 0.479 175.154 174.700 -0.042 0.000 0.989 142 T CA 0.082 62.164 62.100 -0.030 0.000 1.139 142 T CB -0.071 68.799 68.868 0.003 0.000 0.920 142 T HN 0.287 nan 8.240 nan 0.000 0.537 143 I N 2.798 123.349 120.570 -0.031 0.000 2.354 143 I HA 0.295 4.466 4.170 0.002 0.000 0.292 143 I C -0.039 176.078 176.117 -0.001 0.000 0.989 143 I CA -0.665 60.620 61.300 -0.025 0.000 1.188 143 I CB 0.990 38.977 38.000 -0.022 0.000 1.342 143 I HN 0.612 nan 8.210 nan 0.000 0.457 144 c N 5.630 124.231 118.600 0.001 0.000 2.376 144 c HA 0.549 5.120 4.570 0.002 0.000 0.335 144 c C 0.087 174.244 174.090 0.112 0.000 1.229 144 c CA -0.818 55.538 56.329 0.046 0.000 1.867 144 c CB 0.938 43.451 42.510 0.006 0.000 2.319 144 c HN 0.750 nan 8.230 nan 0.000 0.515 145 K N 1.606 122.101 120.400 0.159 0.000 2.259 145 K HA 0.558 4.879 4.320 0.002 0.000 0.249 145 K C -0.832 175.890 176.600 0.203 0.000 0.942 145 K CA -0.678 55.708 56.287 0.164 0.000 0.816 145 K CB 1.504 34.048 32.500 0.074 0.000 1.155 145 K HN 0.588 nan 8.250 nan 0.000 0.428 146 K N 2.132 122.587 120.400 0.092 0.000 2.368 146 K HA 0.127 4.448 4.320 0.002 0.000 0.282 146 K C -0.851 175.652 176.600 -0.161 0.000 1.035 146 K CA -0.612 55.516 56.287 -0.265 0.000 0.973 146 K CB 0.499 32.818 32.500 -0.302 0.000 0.957 146 K HN 0.673 nan 8.250 nan 0.000 0.474 147 C N 2.822 122.005 119.300 -0.194 0.000 2.443 147 C HA 0.594 5.055 4.460 0.002 0.000 0.369 147 C C 1.012 175.941 174.990 -0.101 0.000 1.241 147 C CA -0.623 58.334 59.018 -0.103 0.000 2.413 147 C CB 0.735 28.431 27.740 -0.073 0.000 2.451 147 C HN 1.006 nan 8.230 nan 0.000 0.595 148 R N 0.000 120.463 120.500 -0.062 0.000 2.786 148 R HA 0.000 4.341 4.340 0.002 0.000 0.208 148 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 148 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 148 R HN 0.000 nan 8.270 nan 0.000 0.535