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 3glv_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMIRVMATGV FDILHLGHIH YLKESKKLGD ELVVVVARDS TARNNGKIPI DATA SEQUENCE FDENSRLALI SELKVVDRAI LGHEGDMMKT VIEVKPDIIT LGYDQKFDEA DATA SEQUENCE ELQSKINKLG ITVKIVRISK YD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.895 174.900 -0.009 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 1 M N 2.857 122.451 119.600 -0.010 0.000 2.152 1 M HA 0.538 5.018 4.480 0.001 0.000 0.354 1 M C -0.666 175.626 176.300 -0.013 0.000 1.173 1 M CA -0.501 54.791 55.300 -0.012 0.000 1.110 1 M CB 0.670 33.262 32.600 -0.013 0.000 1.366 1 M HN 0.275 nan 8.290 nan 0.000 0.415 2 I N 3.703 124.264 120.570 -0.014 0.000 2.533 2 I HA 0.174 4.344 4.170 0.001 0.000 0.284 2 I C 0.622 176.728 176.117 -0.019 0.000 1.109 2 I CA 0.192 61.484 61.300 -0.014 0.000 1.412 2 I CB 0.455 38.446 38.000 -0.014 0.000 1.396 2 I HN 0.730 nan 8.210 nan 0.000 0.543 3 R N 6.357 126.847 120.500 -0.016 0.000 2.255 3 R HA 0.564 4.905 4.340 0.001 0.000 0.326 3 R C -1.462 174.827 176.300 -0.020 0.000 0.986 3 R CA -0.520 55.569 56.100 -0.019 0.000 0.847 3 R CB 1.111 31.402 30.300 -0.014 0.000 1.111 3 R HN 0.447 nan 8.270 nan 0.000 0.452 4 V N 6.221 126.117 119.914 -0.030 0.000 2.435 4 V HA 0.378 4.499 4.120 0.001 0.000 0.290 4 V C 0.066 176.139 176.094 -0.034 0.000 1.030 4 V CA -0.710 61.569 62.300 -0.035 0.000 0.881 4 V CB 1.576 33.366 31.823 -0.055 0.000 0.983 4 V HN 0.815 nan 8.190 nan 0.000 0.445 5 M N 4.686 124.276 119.600 -0.016 0.000 2.227 5 M HA 0.796 5.276 4.480 0.001 0.000 0.335 5 M C -0.424 175.889 176.300 0.021 0.000 1.053 5 M CA -0.331 54.970 55.300 0.002 0.000 0.973 5 M CB 1.319 33.932 32.600 0.022 0.000 1.623 5 M HN 0.790 nan 8.290 nan 0.000 0.434 6 A N 3.043 125.878 122.820 0.025 0.000 2.354 6 A HA 0.948 5.269 4.320 0.001 0.000 0.321 6 A C -0.524 177.212 177.584 0.253 0.000 1.125 6 A CA -0.490 51.614 52.037 0.112 0.000 0.799 6 A CB 1.469 20.389 19.000 -0.133 0.000 1.293 6 A HN 0.825 nan 8.150 nan 0.000 0.452 7 T N -1.924 112.879 114.554 0.415 0.000 2.883 7 T HA 0.919 5.269 4.350 0.001 0.000 0.296 7 T C -0.115 174.725 174.700 0.234 0.000 1.117 7 T CA -0.207 62.076 62.100 0.305 0.000 1.006 7 T CB 1.713 70.674 68.868 0.154 0.000 1.191 7 T HN 2.401 nan 8.240 nan 0.000 0.508 8 G N -0.362 108.435 108.800 -0.005 0.000 2.321 8 G HA2 0.412 4.373 3.960 0.001 0.000 0.298 8 G HA3 0.412 4.373 3.960 0.001 0.000 0.298 8 G C -0.066 174.532 174.900 -0.503 0.000 1.385 8 G CA -0.072 44.664 45.100 -0.606 0.000 0.856 8 G HN 0.864 nan 8.290 nan 0.000 0.584 9 V N -0.305 119.289 119.914 -0.533 0.000 2.379 9 V HA 0.185 4.305 4.120 0.001 0.000 0.243 9 V C 1.487 177.473 176.094 -0.180 0.000 1.035 9 V CA 1.702 63.862 62.300 -0.234 0.000 1.035 9 V CB -1.213 30.538 31.823 -0.119 0.000 0.673 9 V HN 1.083 nan 8.190 nan 0.000 0.457 10 F N 0.912 120.759 119.950 -0.172 0.000 2.983 10 F HA -0.232 4.296 4.527 0.001 0.000 0.288 10 F C 1.114 176.800 175.800 -0.191 0.000 0.980 10 F CA 0.787 58.526 58.000 -0.434 0.000 0.965 10 F CB -2.223 36.522 39.000 -0.424 0.000 0.967 10 F HN 0.235 nan 8.300 nan 0.000 0.800 11 D N 0.771 121.210 120.400 0.065 0.000 2.084 11 D HA -0.031 4.610 4.640 0.001 0.000 0.199 11 D C 0.919 177.365 176.300 0.244 0.000 0.981 11 D CA 1.469 55.575 54.000 0.177 0.000 0.841 11 D CB 0.268 41.175 40.800 0.179 0.000 0.997 11 D HN 0.149 nan 8.370 nan 0.000 0.454 12 I N 2.206 122.938 120.570 0.270 0.000 2.328 12 I HA 0.215 4.386 4.170 0.001 0.000 0.287 12 I C -0.051 176.230 176.117 0.274 0.000 1.012 12 I CA -0.637 60.832 61.300 0.282 0.000 1.195 12 I CB 0.923 39.102 38.000 0.299 0.000 1.350 12 I HN 0.098 nan 8.210 nan 0.000 0.464 13 L N 7.492 128.806 121.223 0.152 0.000 2.453 13 L HA 0.098 4.439 4.340 0.001 0.000 0.272 13 L C 0.167 177.184 176.870 0.245 0.000 1.182 13 L CA 0.301 55.242 54.840 0.168 0.000 0.858 13 L CB 0.097 42.175 42.059 0.031 0.000 1.120 13 L HN 0.713 nan 8.230 nan 0.000 0.474 14 H N 0.392 119.679 119.070 0.362 0.000 2.942 14 H HA 0.358 4.914 4.556 0.001 0.000 0.316 14 H C 0.108 175.451 175.328 0.025 0.000 1.323 14 H CA -1.017 55.096 56.048 0.108 0.000 1.144 14 H CB 0.701 30.473 29.762 0.018 0.000 1.866 14 H HN 0.302 nan 8.280 nan 0.000 0.545 15 L N 0.201 121.555 121.223 0.217 0.000 2.376 15 L HA 0.061 4.402 4.340 0.001 0.000 0.219 15 L C 2.334 179.018 176.870 -0.310 0.000 1.133 15 L CA 1.260 56.082 54.840 -0.031 0.000 0.816 15 L CB -0.515 41.525 42.059 -0.031 0.000 0.933 15 L HN 0.980 nan 8.230 nan 0.000 0.449 16 G N -0.824 107.963 108.800 -0.021 0.000 2.418 16 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 16 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 16 G C 1.194 176.129 174.900 0.059 0.000 1.158 16 G CA 0.713 45.767 45.100 -0.076 0.000 0.771 16 G HN 0.438 nan 8.290 nan 0.000 0.545 17 H N -0.103 119.001 119.070 0.057 0.000 2.321 17 H HA -0.010 4.546 4.556 0.001 0.000 0.300 17 H C 2.649 178.047 175.328 0.116 0.000 1.087 17 H CA 0.854 56.970 56.048 0.113 0.000 1.319 17 H CB 0.087 29.856 29.762 0.011 0.000 1.379 17 H HN 0.163 nan 8.280 nan 0.000 0.501 18 I N 0.573 121.223 120.570 0.135 0.000 2.208 18 I HA -0.294 3.876 4.170 0.001 0.000 0.245 18 I C 2.387 178.535 176.117 0.053 0.000 1.097 18 I CA 1.758 63.087 61.300 0.048 0.000 1.363 18 I CB -1.207 36.795 38.000 0.004 0.000 1.051 18 I HN 0.408 nan 8.210 nan 0.000 0.413 19 H N 0.105 119.116 119.070 -0.099 0.000 2.353 19 H HA -0.266 4.291 4.556 0.001 0.000 0.300 19 H C 2.324 177.711 175.328 0.097 0.000 1.090 19 H CA 1.984 58.006 56.048 -0.044 0.000 1.327 19 H CB -0.363 29.317 29.762 -0.137 0.000 1.383 19 H HN 0.278 nan 8.280 nan 0.000 0.508 20 Y N 0.789 121.128 120.300 0.065 0.000 2.097 20 Y HA -0.212 4.338 4.550 0.001 0.000 0.282 20 Y C 2.150 178.054 175.900 0.005 0.000 1.152 20 Y CA 1.976 60.107 58.100 0.052 0.000 1.136 20 Y CB -0.592 37.978 38.460 0.185 0.000 0.975 20 Y HN 0.252 nan 8.280 nan 0.000 0.498 21 L N 0.227 121.397 121.223 -0.089 0.000 2.017 21 L HA -0.226 4.115 4.340 0.001 0.000 0.208 21 L C 2.628 179.382 176.870 -0.193 0.000 1.073 21 L CA 2.041 56.745 54.840 -0.227 0.000 0.745 21 L CB -0.716 41.251 42.059 -0.152 0.000 0.894 21 L HN 0.150 nan 8.230 nan 0.000 0.432 22 K N 0.036 120.359 120.400 -0.128 0.000 2.063 22 K HA -0.194 4.126 4.320 0.001 0.000 0.208 22 K C 2.032 178.550 176.600 -0.136 0.000 1.048 22 K CA 1.347 57.568 56.287 -0.110 0.000 0.928 22 K CB 0.125 32.588 32.500 -0.062 0.000 0.713 22 K HN 0.193 nan 8.250 nan 0.000 0.442 23 E N 0.309 120.388 120.200 -0.202 0.000 2.152 23 E HA -0.074 4.276 4.350 0.001 0.000 0.192 23 E C 2.093 178.600 176.600 -0.155 0.000 0.983 23 E CA 0.797 57.080 56.400 -0.196 0.000 0.818 23 E CB -0.035 29.479 29.700 -0.311 0.000 0.758 23 E HN 0.250 nan 8.360 nan 0.000 0.467 24 S N 1.301 116.875 115.700 -0.210 0.000 2.368 24 S HA -0.165 4.306 4.470 0.001 0.000 0.225 24 S C 1.907 176.423 174.600 -0.139 0.000 1.030 24 S CA 1.499 59.578 58.200 -0.201 0.000 0.999 24 S CB -0.102 62.894 63.200 -0.340 0.000 0.844 24 S HN 0.077 nan 8.310 nan 0.000 0.459 25 K N 1.963 122.281 120.400 -0.137 0.000 2.097 25 K HA -0.009 4.311 4.320 0.001 0.000 0.206 25 K C 1.691 178.247 176.600 -0.072 0.000 1.049 25 K CA 1.430 57.658 56.287 -0.099 0.000 0.933 25 K CB -0.276 32.166 32.500 -0.096 0.000 0.717 25 K HN 0.205 nan 8.250 nan 0.000 0.442 26 K N 0.009 120.366 120.400 -0.070 0.000 2.281 26 K HA -0.076 4.244 4.320 0.001 0.000 0.203 26 K C 1.579 178.156 176.600 -0.039 0.000 1.046 26 K CA 1.174 57.432 56.287 -0.048 0.000 0.938 26 K CB -0.102 32.372 32.500 -0.043 0.000 0.737 26 K HN 0.193 nan 8.250 nan 0.000 0.458 27 L N -0.651 120.545 121.223 -0.044 0.000 2.558 27 L HA 0.072 4.412 4.340 0.001 0.000 0.225 27 L C 1.188 178.041 176.870 -0.027 0.000 1.128 27 L CA -0.066 54.755 54.840 -0.030 0.000 0.868 27 L CB 0.310 42.352 42.059 -0.028 0.000 1.006 27 L HN 0.183 nan 8.230 nan 0.000 0.454 28 G N -1.687 107.093 108.800 -0.034 0.000 2.793 28 G HA2 0.180 4.140 3.960 0.001 0.000 0.248 28 G HA3 0.180 4.140 3.960 0.001 0.000 0.248 28 G C -0.676 174.205 174.900 -0.031 0.000 1.198 28 G CA -0.161 44.922 45.100 -0.029 0.000 0.865 28 G HN -0.132 nan 8.290 nan 0.000 0.534 29 D N -0.643 119.739 120.400 -0.030 0.000 2.473 29 D HA 0.137 4.778 4.640 0.001 0.000 0.230 29 D C 0.079 176.359 176.300 -0.034 0.000 1.097 29 D CA 0.376 54.359 54.000 -0.029 0.000 0.861 29 D CB 1.862 42.648 40.800 -0.023 0.000 1.114 29 D HN 0.386 nan 8.370 nan 0.000 0.500 30 E N 1.233 121.411 120.200 -0.036 0.000 2.246 30 E HA 0.318 4.669 4.350 0.001 0.000 0.266 30 E C -1.585 174.985 176.600 -0.050 0.000 0.880 30 E CA -0.701 55.675 56.400 -0.041 0.000 0.762 30 E CB 2.024 31.704 29.700 -0.033 0.000 1.180 30 E HN -0.141 nan 8.360 nan 0.000 0.416 31 L N 5.644 126.828 121.223 -0.064 0.000 2.265 31 L HA 0.374 4.715 4.340 0.001 0.000 0.289 31 L C -1.450 175.375 176.870 -0.075 0.000 1.033 31 L CA -0.528 54.265 54.840 -0.079 0.000 0.814 31 L CB 1.392 43.387 42.059 -0.106 0.000 1.203 31 L HN 0.330 nan 8.230 nan 0.000 0.423 32 V N 6.152 126.029 119.914 -0.061 0.000 2.370 32 V HA 0.459 4.580 4.120 0.001 0.000 0.279 32 V C -0.165 175.900 176.094 -0.048 0.000 1.029 32 V CA -0.669 61.601 62.300 -0.051 0.000 0.870 32 V CB 1.595 33.400 31.823 -0.030 0.000 0.984 32 V HN 0.505 nan 8.190 nan 0.000 0.451 33 V N 5.747 125.624 119.914 -0.062 0.000 2.398 33 V HA 0.428 4.548 4.120 0.001 0.000 0.286 33 V C -0.086 176.015 176.094 0.013 0.000 1.026 33 V CA -0.604 61.674 62.300 -0.036 0.000 0.868 33 V CB 1.895 33.624 31.823 -0.157 0.000 0.982 33 V HN 0.606 nan 8.190 nan 0.000 0.443 34 V N 5.792 125.759 119.914 0.089 0.000 2.347 34 V HA 0.367 4.487 4.120 0.001 0.000 0.280 34 V C -0.026 176.158 176.094 0.150 0.000 1.021 34 V CA -0.533 61.813 62.300 0.078 0.000 0.847 34 V CB 1.607 33.464 31.823 0.056 0.000 0.990 34 V HN 0.614 nan 8.190 nan 0.000 0.444 35 V N 4.637 124.618 119.914 0.113 0.000 2.407 35 V HA 0.579 4.699 4.120 0.001 0.000 0.278 35 V C 0.803 176.943 176.094 0.076 0.000 1.037 35 V CA -0.587 61.809 62.300 0.161 0.000 0.900 35 V CB 1.544 33.438 31.823 0.118 0.000 0.983 35 V HN 0.983 nan 8.190 nan 0.000 0.459 36 A N 6.226 129.081 122.820 0.059 0.000 2.520 36 A HA 0.317 4.637 4.320 0.001 0.000 0.245 36 A C 0.699 178.299 177.584 0.026 0.000 1.072 36 A CA -0.081 51.971 52.037 0.025 0.000 0.761 36 A CB -0.042 18.959 19.000 0.002 0.000 1.004 36 A HN 0.866 nan 8.150 nan 0.000 0.499 37 R N 1.506 122.018 120.500 0.020 0.000 2.756 37 R HA 0.005 4.346 4.340 0.001 0.000 0.264 37 R C 0.161 176.477 176.300 0.026 0.000 1.026 37 R CA -0.223 55.890 56.100 0.022 0.000 1.121 37 R CB 0.358 30.671 30.300 0.022 0.000 0.999 37 R HN 0.775 nan 8.270 nan 0.000 0.449 38 D N 0.660 121.077 120.400 0.029 0.000 2.123 38 D HA -0.163 4.478 4.640 0.001 0.000 0.196 38 D C 1.856 178.170 176.300 0.024 0.000 0.992 38 D CA 2.121 56.139 54.000 0.029 0.000 0.833 38 D CB -0.121 40.697 40.800 0.031 0.000 0.954 38 D HN 0.555 nan 8.370 nan 0.000 0.455 39 S N 0.246 115.960 115.700 0.023 0.000 2.356 39 S HA -0.158 4.312 4.470 0.001 0.000 0.223 39 S C 2.137 176.750 174.600 0.021 0.000 1.032 39 S CA 1.644 59.856 58.200 0.022 0.000 1.005 39 S CB -0.971 62.244 63.200 0.023 0.000 0.867 39 S HN 0.147 nan 8.310 nan 0.000 0.449 40 T N 3.157 117.725 114.554 0.024 0.000 2.635 40 T HA -0.058 4.293 4.350 0.001 0.000 0.267 40 T C 2.263 176.973 174.700 0.016 0.000 1.040 40 T CA 1.658 63.771 62.100 0.022 0.000 1.156 40 T CB -1.047 67.836 68.868 0.025 0.000 0.863 40 T HN 0.630 nan 8.240 nan 0.000 0.430 41 A N 1.891 124.719 122.820 0.014 0.000 1.892 41 A HA -0.189 4.131 4.320 0.001 0.000 0.218 41 A C 2.406 179.996 177.584 0.011 0.000 1.188 41 A CA 1.703 53.745 52.037 0.009 0.000 0.631 41 A CB -0.620 18.387 19.000 0.012 0.000 0.822 41 A HN 0.402 nan 8.150 nan 0.000 0.447 42 R N -0.421 120.088 120.500 0.014 0.000 2.083 42 R HA -0.162 4.178 4.340 0.001 0.000 0.237 42 R C 1.959 178.265 176.300 0.010 0.000 1.137 42 R CA 1.812 57.919 56.100 0.012 0.000 0.951 42 R CB -0.595 29.713 30.300 0.012 0.000 0.851 42 R HN 0.721 nan 8.270 nan 0.000 0.434 43 N N 0.404 119.111 118.700 0.012 0.000 2.309 43 N HA -0.083 4.657 4.740 0.001 0.000 0.182 43 N C 0.542 176.058 175.510 0.010 0.000 1.018 43 N CA 0.455 53.512 53.050 0.011 0.000 0.876 43 N CB -0.010 38.486 38.487 0.015 0.000 0.972 43 N HN 0.188 nan 8.380 nan 0.000 0.434 44 N N 0.400 119.106 118.700 0.009 0.000 2.322 44 N HA 0.073 4.814 4.740 0.001 0.000 0.216 44 N C 0.576 176.088 175.510 0.003 0.000 1.144 44 N CA 0.222 53.276 53.050 0.007 0.000 0.830 44 N CB 0.441 38.931 38.487 0.006 0.000 1.034 44 N HN 0.195 nan 8.380 nan 0.000 0.484 45 G N 1.195 109.998 108.800 0.004 0.000 2.249 45 G HA2 -0.315 3.646 3.960 0.001 0.000 0.273 45 G HA3 -0.315 3.646 3.960 0.001 0.000 0.273 45 G C -0.304 174.598 174.900 0.004 0.000 1.036 45 G CA 0.164 45.265 45.100 0.003 0.000 0.824 45 G HN 0.424 nan 8.290 nan 0.000 0.504 46 K N 0.135 120.538 120.400 0.006 0.000 2.626 46 K HA 0.462 4.783 4.320 0.001 0.000 0.223 46 K C 0.196 176.804 176.600 0.014 0.000 0.992 46 K CA -0.925 55.368 56.287 0.010 0.000 1.024 46 K CB 1.520 34.025 32.500 0.008 0.000 1.225 46 K HN 0.255 nan 8.250 nan 0.000 0.498 47 I N 4.923 125.501 120.570 0.013 0.000 2.581 47 I HA 0.038 4.208 4.170 0.001 0.000 0.285 47 I C -1.711 174.419 176.117 0.021 0.000 1.129 47 I CA -1.400 59.908 61.300 0.014 0.000 1.397 47 I CB 0.056 38.060 38.000 0.006 0.000 1.399 47 I HN 0.280 nan 8.210 nan 0.000 0.537 48 P HA 0.244 nan 4.420 nan 0.000 0.286 48 P C 0.584 177.903 177.300 0.031 0.000 1.261 48 P CA -0.435 62.697 63.100 0.053 0.000 0.821 48 P CB 1.923 33.669 31.700 0.078 0.000 1.013 49 I N 0.323 120.898 120.570 0.008 0.000 2.716 49 I HA 0.020 4.190 4.170 0.001 0.000 0.259 49 I C 0.063 176.060 176.117 -0.200 0.000 1.172 49 I CA 0.386 61.616 61.300 -0.118 0.000 1.478 49 I CB 0.127 38.014 38.000 -0.188 0.000 1.104 49 I HN 0.117 nan 8.210 nan 0.000 0.439 50 F N 2.269 122.233 119.950 0.023 0.000 2.404 50 F HA 0.194 4.721 4.527 0.001 0.000 0.339 50 F C 0.648 176.458 175.800 0.017 0.000 1.105 50 F CA -1.224 56.788 58.000 0.020 0.000 1.087 50 F CB 0.502 39.516 39.000 0.023 0.000 1.143 50 F HN 0.082 nan 8.300 nan 0.000 0.491 51 D N 2.412 122.943 120.400 0.218 0.000 2.371 51 D HA 0.001 4.642 4.640 0.001 0.000 0.242 51 D C 0.753 177.118 176.300 0.107 0.000 1.218 51 D CA -0.210 53.862 54.000 0.121 0.000 0.945 51 D CB 0.860 41.713 40.800 0.088 0.000 1.137 51 D HN 0.830 nan 8.370 nan 0.000 0.464 52 E N 0.978 121.219 120.200 0.068 0.000 2.110 52 E HA -0.244 4.106 4.350 0.001 0.000 0.193 52 E C 1.011 177.631 176.600 0.034 0.000 0.988 52 E CA 0.835 57.265 56.400 0.051 0.000 0.804 52 E CB -0.262 29.459 29.700 0.036 0.000 0.745 52 E HN 0.334 nan 8.360 nan 0.000 0.458 53 N N 0.988 119.707 118.700 0.031 0.000 2.188 53 N HA -0.066 4.675 4.740 0.001 0.000 0.184 53 N C 1.953 177.465 175.510 0.004 0.000 1.018 53 N CA 1.350 54.408 53.050 0.013 0.000 0.858 53 N CB -0.302 38.194 38.487 0.015 0.000 0.989 53 N HN 0.140 nan 8.380 nan 0.000 0.426 54 S N 1.107 116.823 115.700 0.025 0.000 2.356 54 S HA -0.034 4.437 4.470 0.001 0.000 0.223 54 S C 1.934 176.490 174.600 -0.073 0.000 1.032 54 S CA 0.873 59.068 58.200 -0.007 0.000 1.005 54 S CB -0.022 63.221 63.200 0.072 0.000 0.867 54 S HN 0.353 nan 8.310 nan 0.000 0.449 55 R N 0.439 120.923 120.500 -0.027 0.000 2.081 55 R HA -0.037 4.304 4.340 0.001 0.000 0.235 55 R C 2.377 178.641 176.300 -0.059 0.000 1.131 55 R CA 1.168 57.239 56.100 -0.048 0.000 0.960 55 R CB -0.612 29.713 30.300 0.041 0.000 0.856 55 R HN 0.290 nan 8.270 nan 0.000 0.436 56 L N 0.913 122.116 121.223 -0.034 0.000 1.994 56 L HA -0.117 4.223 4.340 0.001 0.000 0.208 56 L C 2.284 179.104 176.870 -0.083 0.000 1.071 56 L CA 2.111 56.921 54.840 -0.050 0.000 0.745 56 L CB -0.738 41.303 42.059 -0.030 0.000 0.892 56 L HN 0.128 nan 8.230 nan 0.000 0.431 57 A N -0.670 122.106 122.820 -0.074 0.000 1.908 57 A HA -0.212 4.108 4.320 0.001 0.000 0.218 57 A C 2.256 179.776 177.584 -0.108 0.000 1.181 57 A CA 2.072 54.062 52.037 -0.079 0.000 0.627 57 A CB -1.049 17.914 19.000 -0.062 0.000 0.818 57 A HN 0.495 nan 8.150 nan 0.000 0.445 58 L N -0.269 120.871 121.223 -0.138 0.000 2.027 58 L HA -0.092 4.248 4.340 0.001 0.000 0.206 58 L C 2.184 178.949 176.870 -0.174 0.000 1.074 58 L CA 1.457 56.199 54.840 -0.163 0.000 0.745 58 L CB -0.464 41.463 42.059 -0.220 0.000 0.898 58 L HN 0.330 nan 8.230 nan 0.000 0.433 59 I N -0.646 119.800 120.570 -0.207 0.000 2.248 59 I HA -0.305 3.865 4.170 0.001 0.000 0.248 59 I C 2.352 178.338 176.117 -0.219 0.000 1.107 59 I CA 1.381 62.510 61.300 -0.285 0.000 1.373 59 I CB -1.118 36.648 38.000 -0.390 0.000 1.055 59 I HN 0.269 nan 8.210 nan 0.000 0.418 60 S N 0.294 115.897 115.700 -0.161 0.000 2.507 60 S HA -0.100 4.370 4.470 0.001 0.000 0.235 60 S C 1.524 176.059 174.600 -0.109 0.000 0.988 60 S CA 0.669 58.795 58.200 -0.124 0.000 0.944 60 S CB -0.100 63.044 63.200 -0.095 0.000 0.762 60 S HN 0.432 nan 8.310 nan 0.000 0.526 61 E N 0.657 120.790 120.200 -0.113 0.000 2.489 61 E HA 0.167 4.518 4.350 0.001 0.000 0.193 61 E C 0.042 176.587 176.600 -0.091 0.000 1.057 61 E CA 0.021 56.366 56.400 -0.091 0.000 0.866 61 E CB 0.041 29.690 29.700 -0.085 0.000 0.916 61 E HN 0.494 nan 8.360 nan 0.000 0.500 62 L N 1.260 122.415 121.223 -0.113 0.000 2.349 62 L HA 0.134 4.474 4.340 0.001 0.000 0.275 62 L C 1.670 178.486 176.870 -0.090 0.000 1.115 62 L CA -0.218 54.559 54.840 -0.105 0.000 0.820 62 L CB 0.798 42.775 42.059 -0.137 0.000 1.135 62 L HN -0.202 nan 8.230 nan 0.000 0.445 63 K N 1.708 122.066 120.400 -0.070 0.000 2.089 63 K HA -0.195 4.126 4.320 0.001 0.000 0.210 63 K C 1.614 178.174 176.600 -0.067 0.000 1.048 63 K CA 1.848 58.099 56.287 -0.059 0.000 0.926 63 K CB -0.190 32.283 32.500 -0.045 0.000 0.714 63 K HN 0.721 nan 8.250 nan 0.000 0.448 64 V N -1.476 118.391 119.914 -0.079 0.000 3.380 64 V HA 0.039 4.160 4.120 0.001 0.000 0.268 64 V C 0.684 176.717 176.094 -0.102 0.000 1.168 64 V CA 0.170 62.419 62.300 -0.085 0.000 1.156 64 V CB -0.118 31.651 31.823 -0.090 0.000 0.785 64 V HN -0.121 nan 8.190 nan 0.000 0.487 65 V N 2.372 122.218 119.914 -0.113 0.000 2.364 65 V HA 0.328 4.448 4.120 0.001 0.000 0.272 65 V C 0.831 176.867 176.094 -0.096 0.000 1.036 65 V CA -0.181 62.044 62.300 -0.125 0.000 0.880 65 V CB 1.018 32.743 31.823 -0.164 0.000 0.991 65 V HN 0.387 nan 8.190 nan 0.000 0.460 66 D N 3.724 124.074 120.400 -0.085 0.000 2.162 66 D HA 0.089 4.729 4.640 0.001 0.000 0.205 66 D C 0.839 177.100 176.300 -0.064 0.000 0.964 66 D CA 0.956 54.916 54.000 -0.066 0.000 0.847 66 D CB 0.589 41.356 40.800 -0.056 0.000 0.988 66 D HN 0.435 nan 8.370 nan 0.000 0.480 67 R N -0.621 119.837 120.500 -0.069 0.000 2.626 67 R HA 0.660 5.001 4.340 0.001 0.000 0.274 67 R C -1.460 174.796 176.300 -0.073 0.000 1.031 67 R CA -0.515 55.547 56.100 -0.063 0.000 0.898 67 R CB 2.721 32.993 30.300 -0.047 0.000 1.222 67 R HN -0.042 nan 8.270 nan 0.000 0.455 68 A N 3.522 126.300 122.820 -0.071 0.000 2.393 68 A HA 0.784 5.104 4.320 0.001 0.000 0.306 68 A C -0.726 176.825 177.584 -0.054 0.000 1.050 68 A CA -0.733 51.260 52.037 -0.074 0.000 0.724 68 A CB 0.919 19.858 19.000 -0.103 0.000 1.248 68 A HN 0.732 nan 8.150 nan 0.000 0.424 69 I N -0.680 119.863 120.570 -0.044 0.000 2.969 69 I HA 0.701 4.871 4.170 0.001 0.000 0.307 69 I C -1.364 174.726 176.117 -0.045 0.000 1.149 69 I CA -1.253 60.018 61.300 -0.047 0.000 1.008 69 I CB 1.453 39.420 38.000 -0.055 0.000 1.232 69 I HN 0.356 nan 8.210 nan 0.000 0.435 70 L N 3.277 124.463 121.223 -0.061 0.000 2.426 70 L HA 0.522 4.863 4.340 0.001 0.000 0.271 70 L C 0.990 177.780 176.870 -0.134 0.000 1.169 70 L CA 0.607 55.408 54.840 -0.066 0.000 0.836 70 L CB 0.814 42.839 42.059 -0.057 0.000 1.112 70 L HN 0.919 nan 8.230 nan 0.000 0.465 71 G N 2.171 110.913 108.800 -0.096 0.000 2.588 71 G HA2 0.149 4.110 3.960 0.001 0.000 0.278 71 G HA3 0.149 4.110 3.960 0.001 0.000 0.278 71 G C -0.452 174.330 174.900 -0.196 0.000 1.307 71 G CA -0.381 44.641 45.100 -0.130 0.000 1.016 71 G HN 0.596 nan 8.290 nan 0.000 0.503 72 H N -0.050 119.033 119.070 0.022 0.000 2.519 72 H HA 0.218 4.775 4.556 0.001 0.000 0.316 72 H C 0.926 176.264 175.328 0.017 0.000 1.065 72 H CA -0.440 55.618 56.048 0.017 0.000 1.264 72 H CB 1.861 31.632 29.762 0.015 0.000 1.413 72 H HN 0.573 nan 8.280 nan 0.000 0.465 73 E N 2.381 122.680 120.200 0.165 0.000 2.355 73 E HA -0.171 4.180 4.350 0.001 0.000 0.209 73 E C 1.085 177.726 176.600 0.068 0.000 1.050 73 E CA 1.579 58.034 56.400 0.091 0.000 0.843 73 E CB 0.152 29.900 29.700 0.079 0.000 0.742 73 E HN 0.837 nan 8.360 nan 0.000 0.489 74 G N -0.230 108.614 108.800 0.073 0.000 5.153 74 G HA2 0.186 4.147 3.960 0.001 0.000 0.213 74 G HA3 0.186 4.147 3.960 0.001 0.000 0.213 74 G C -1.217 173.709 174.900 0.044 0.000 1.576 74 G CA -0.329 44.801 45.100 0.049 0.000 0.640 74 G HN 0.054 nan 8.290 nan 0.000 0.237 75 D N 0.511 120.949 120.400 0.062 0.000 2.634 75 D HA 0.095 4.736 4.640 0.001 0.000 0.236 75 D C 1.202 177.545 176.300 0.073 0.000 1.323 75 D CA -0.559 53.467 54.000 0.044 0.000 0.884 75 D CB 0.456 41.258 40.800 0.003 0.000 1.496 75 D HN 0.094 nan 8.370 nan 0.000 0.525 76 M N 2.290 121.925 119.600 0.059 0.000 2.132 76 M HA -0.102 4.378 4.480 0.001 0.000 0.263 76 M C 1.028 177.365 176.300 0.060 0.000 1.065 76 M CA 1.012 56.351 55.300 0.065 0.000 1.122 76 M CB 0.077 32.705 32.600 0.046 0.000 1.365 76 M HN 0.270 nan 8.290 nan 0.000 0.411 77 M N 0.545 120.167 119.600 0.037 0.000 2.213 77 M HA -0.189 4.291 4.480 0.001 0.000 0.263 77 M C 2.024 178.343 176.300 0.032 0.000 1.062 77 M CA 1.603 56.919 55.300 0.027 0.000 1.105 77 M CB -1.215 31.391 32.600 0.010 0.000 1.385 77 M HN 0.341 nan 8.290 nan 0.000 0.417 78 K N -0.382 120.034 120.400 0.026 0.000 2.057 78 K HA -0.137 4.184 4.320 0.001 0.000 0.207 78 K C 1.754 178.431 176.600 0.127 0.000 1.049 78 K CA 1.831 58.124 56.287 0.011 0.000 0.931 78 K CB 0.038 32.462 32.500 -0.128 0.000 0.714 78 K HN 0.239 nan 8.250 nan 0.000 0.440 79 T N 0.516 115.202 114.554 0.220 0.000 2.746 79 T HA -0.119 4.232 4.350 0.001 0.000 0.267 79 T C 1.831 176.589 174.700 0.096 0.000 1.039 79 T CA 1.465 63.682 62.100 0.195 0.000 1.142 79 T CB -0.157 68.788 68.868 0.128 0.000 0.866 79 T HN 0.008 nan 8.240 nan 0.000 0.444 80 V N 1.787 121.742 119.914 0.069 0.000 2.343 80 V HA -0.122 3.999 4.120 0.001 0.000 0.247 80 V C 2.469 178.585 176.094 0.036 0.000 1.051 80 V CA 1.107 63.433 62.300 0.044 0.000 1.036 80 V CB -0.570 31.273 31.823 0.033 0.000 0.654 80 V HN 0.419 nan 8.190 nan 0.000 0.451 81 I N 0.181 120.772 120.570 0.035 0.000 2.335 81 I HA -0.208 3.963 4.170 0.001 0.000 0.251 81 I C 2.399 178.535 176.117 0.032 0.000 1.129 81 I CA 1.610 62.926 61.300 0.026 0.000 1.402 81 I CB -1.097 36.913 38.000 0.016 0.000 1.069 81 I HN 0.507 nan 8.210 nan 0.000 0.424 82 E N -0.241 119.991 120.200 0.053 0.000 2.140 82 E HA -0.035 4.315 4.350 0.001 0.000 0.191 82 E C 2.320 178.942 176.600 0.037 0.000 0.973 82 E CA 0.509 56.942 56.400 0.055 0.000 0.829 82 E CB 0.185 29.945 29.700 0.099 0.000 0.781 82 E HN 0.221 nan 8.360 nan 0.000 0.466 83 V N 1.073 121.008 119.914 0.035 0.000 2.488 83 V HA -0.112 4.008 4.120 0.001 0.000 0.246 83 V C 0.575 176.677 176.094 0.013 0.000 1.046 83 V CA 0.795 63.106 62.300 0.019 0.000 1.053 83 V CB -0.480 31.353 31.823 0.017 0.000 0.679 83 V HN 0.280 nan 8.190 nan 0.000 0.458 84 K N -0.373 120.037 120.400 0.016 0.000 3.244 84 K HA -0.142 4.179 4.320 0.001 0.000 0.270 84 K C -2.321 174.282 176.600 0.006 0.000 1.016 84 K CA 0.329 56.622 56.287 0.011 0.000 0.754 84 K CB -1.595 30.910 32.500 0.008 0.000 1.326 84 K HN 0.466 nan 8.250 nan 0.000 0.465 85 P HA 0.046 nan 4.420 nan 0.000 0.274 85 P C 0.048 177.350 177.300 0.002 0.000 1.231 85 P CA -0.059 63.043 63.100 0.003 0.000 0.790 85 P CB 0.677 32.382 31.700 0.007 0.000 0.951 86 D N 0.678 121.077 120.400 -0.002 0.000 2.213 86 D HA 0.098 4.738 4.640 0.001 0.000 0.205 86 D C 0.739 177.040 176.300 0.001 0.000 0.961 86 D CA 1.293 55.292 54.000 -0.001 0.000 0.853 86 D CB 0.380 41.178 40.800 -0.004 0.000 0.967 86 D HN 0.374 nan 8.370 nan 0.000 0.496 87 I N 0.987 121.557 120.570 0.000 0.000 2.619 87 I HA 0.301 4.472 4.170 0.001 0.000 0.292 87 I C -0.737 175.386 176.117 0.010 0.000 1.100 87 I CA -0.672 60.630 61.300 0.004 0.000 1.043 87 I CB 2.923 40.922 38.000 -0.002 0.000 1.239 87 I HN -0.335 nan 8.210 nan 0.000 0.420 88 I N 4.287 124.869 120.570 0.022 0.000 2.378 88 I HA 0.322 4.493 4.170 0.001 0.000 0.291 88 I C -0.090 176.062 176.117 0.058 0.000 0.992 88 I CA -0.348 60.975 61.300 0.039 0.000 1.154 88 I CB 2.062 40.087 38.000 0.042 0.000 1.315 88 I HN 0.461 nan 8.210 nan 0.000 0.448 89 T N 7.278 121.883 114.554 0.084 0.000 2.767 89 T HA 0.617 4.967 4.350 0.001 0.000 0.284 89 T C -0.226 174.644 174.700 0.282 0.000 0.973 89 T CA -0.310 61.873 62.100 0.139 0.000 0.996 89 T CB 0.569 69.452 68.868 0.025 0.000 0.927 89 T HN 0.265 nan 8.240 nan 0.000 0.456 90 L N 2.037 123.408 121.223 0.246 0.000 2.319 90 L HA 0.690 5.031 4.340 0.001 0.000 0.267 90 L C 1.195 178.189 176.870 0.206 0.000 1.011 90 L CA -1.315 53.644 54.840 0.198 0.000 0.818 90 L CB 1.367 43.483 42.059 0.094 0.000 1.316 90 L HN 0.664 nan 8.230 nan 0.000 0.432 91 G N -0.744 108.080 108.800 0.040 0.000 2.614 91 G HA2 -0.065 3.895 3.960 0.001 0.000 0.239 91 G HA3 -0.065 3.895 3.960 0.001 0.000 0.239 91 G C 0.227 175.214 174.900 0.145 0.000 1.240 91 G CA 0.078 45.215 45.100 0.062 0.000 0.842 91 G HN 0.705 nan 8.290 nan 0.000 0.584 92 Y N 0.631 120.991 120.300 0.099 0.000 2.193 92 Y HA -0.246 4.304 4.550 0.001 0.000 0.285 92 Y C 2.519 178.458 175.900 0.065 0.000 1.166 92 Y CA 2.573 60.729 58.100 0.093 0.000 1.181 92 Y CB 0.150 38.673 38.460 0.106 0.000 0.976 92 Y HN 0.610 nan 8.280 nan 0.000 0.520 93 D N -0.482 119.918 120.400 -0.001 0.000 2.348 93 D HA -0.159 4.481 4.640 0.001 0.000 0.216 93 D C 0.427 176.685 176.300 -0.071 0.000 0.970 93 D CA 0.638 54.602 54.000 -0.061 0.000 0.889 93 D CB -0.537 40.291 40.800 0.047 0.000 0.912 93 D HN 0.520 nan 8.370 nan 0.000 0.524 94 Q N 0.454 120.225 119.800 -0.047 0.000 2.579 94 Q HA 0.187 4.527 4.340 0.001 0.000 0.344 94 Q C 0.664 176.669 176.000 0.008 0.000 0.997 94 Q CA -0.217 55.590 55.803 0.006 0.000 0.991 94 Q CB 0.560 29.309 28.738 0.020 0.000 1.279 94 Q HN 0.168 nan 8.270 nan 0.000 0.420 95 K N -0.182 120.211 120.400 -0.012 0.000 2.211 95 K HA -0.113 4.208 4.320 0.001 0.000 0.203 95 K C 1.358 177.984 176.600 0.042 0.000 1.050 95 K CA 0.939 57.221 56.287 -0.010 0.000 0.945 95 K CB 0.099 32.578 32.500 -0.035 0.000 0.732 95 K HN 0.256 nan 8.250 nan 0.000 0.451 96 F N 2.255 122.180 119.950 -0.041 0.000 2.098 96 F HA -0.156 4.372 4.527 0.001 0.000 0.294 96 F C 1.514 177.302 175.800 -0.019 0.000 1.107 96 F CA 1.476 59.460 58.000 -0.027 0.000 1.234 96 F CB -0.061 38.925 39.000 -0.025 0.000 1.002 96 F HN -0.031 nan 8.300 nan 0.000 0.472 97 D N 0.442 120.868 120.400 0.042 0.000 2.182 97 D HA -0.235 4.405 4.640 0.001 0.000 0.201 97 D C 2.094 178.326 176.300 -0.114 0.000 0.986 97 D CA 1.507 55.470 54.000 -0.060 0.000 0.847 97 D CB -0.503 40.326 40.800 0.048 0.000 0.942 97 D HN 0.592 nan 8.370 nan 0.000 0.467 98 E N 0.773 120.931 120.200 -0.072 0.000 2.031 98 E HA -0.177 4.174 4.350 0.001 0.000 0.193 98 E C 2.032 178.572 176.600 -0.100 0.000 0.994 98 E CA 1.232 57.596 56.400 -0.060 0.000 0.800 98 E CB -0.023 29.659 29.700 -0.031 0.000 0.752 98 E HN 0.152 nan 8.360 nan 0.000 0.447 99 A N 0.886 123.619 122.820 -0.144 0.000 1.902 99 A HA -0.246 4.075 4.320 0.001 0.000 0.217 99 A C 2.072 179.534 177.584 -0.203 0.000 1.181 99 A CA 1.804 53.747 52.037 -0.157 0.000 0.623 99 A CB -0.649 18.253 19.000 -0.164 0.000 0.818 99 A HN 0.461 nan 8.150 nan 0.000 0.443 100 E N -0.802 119.204 120.200 -0.324 0.000 2.077 100 E HA -0.181 4.170 4.350 0.001 0.000 0.193 100 E C 1.873 178.380 176.600 -0.155 0.000 0.989 100 E CA 1.241 57.465 56.400 -0.293 0.000 0.800 100 E CB -0.183 29.269 29.700 -0.413 0.000 0.746 100 E HN 0.452 nan 8.360 nan 0.000 0.452 101 L N 0.955 122.105 121.223 -0.123 0.000 2.093 101 L HA -0.173 4.168 4.340 0.001 0.000 0.208 101 L C 2.304 179.143 176.870 -0.052 0.000 1.085 101 L CA 1.774 56.575 54.840 -0.065 0.000 0.755 101 L CB -0.525 41.510 42.059 -0.039 0.000 0.904 101 L HN 0.130 nan 8.230 nan 0.000 0.435 102 Q N -0.686 119.077 119.800 -0.060 0.000 2.084 102 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 102 Q C 2.250 178.224 176.000 -0.044 0.000 0.978 102 Q CA 2.243 58.020 55.803 -0.044 0.000 0.844 102 Q CB -0.333 28.378 28.738 -0.045 0.000 0.898 102 Q HN 0.573 nan 8.270 nan 0.000 0.426 103 S N 0.235 115.900 115.700 -0.059 0.000 2.368 103 S HA -0.145 4.326 4.470 0.001 0.000 0.225 103 S C 1.688 176.266 174.600 -0.037 0.000 1.030 103 S CA 1.361 59.533 58.200 -0.048 0.000 0.999 103 S CB -0.195 62.970 63.200 -0.059 0.000 0.844 103 S HN 0.386 nan 8.310 nan 0.000 0.459 104 K N 0.621 120.997 120.400 -0.039 0.000 2.032 104 K HA -0.073 4.248 4.320 0.001 0.000 0.209 104 K C 1.929 178.518 176.600 -0.019 0.000 1.048 104 K CA 1.132 57.403 56.287 -0.027 0.000 0.927 104 K CB -0.367 32.118 32.500 -0.025 0.000 0.712 104 K HN 0.232 nan 8.250 nan 0.000 0.441 105 I N 2.393 122.952 120.570 -0.018 0.000 2.127 105 I HA -0.292 3.878 4.170 0.001 0.000 0.241 105 I C 1.819 177.929 176.117 -0.012 0.000 1.075 105 I CA 1.521 62.813 61.300 -0.012 0.000 1.334 105 I CB -1.407 36.586 38.000 -0.011 0.000 1.040 105 I HN 0.180 nan 8.210 nan 0.000 0.405 106 N N 0.785 119.476 118.700 -0.015 0.000 2.120 106 N HA -0.209 4.531 4.740 0.001 0.000 0.188 106 N C 1.857 177.360 175.510 -0.011 0.000 1.024 106 N CA 1.181 54.224 53.050 -0.013 0.000 0.852 106 N CB -0.403 38.075 38.487 -0.016 0.000 1.003 106 N HN 0.429 nan 8.380 nan 0.000 0.424 107 K N 0.310 120.702 120.400 -0.013 0.000 2.063 107 K HA -0.094 4.227 4.320 0.001 0.000 0.208 107 K C 1.762 178.356 176.600 -0.008 0.000 1.048 107 K CA 0.930 57.211 56.287 -0.011 0.000 0.928 107 K CB -0.157 32.336 32.500 -0.012 0.000 0.713 107 K HN 0.014 nan 8.250 nan 0.000 0.442 108 L N 0.182 121.400 121.223 -0.008 0.000 2.240 108 L HA 0.152 4.492 4.340 0.001 0.000 0.211 108 L C 1.010 177.877 176.870 -0.005 0.000 1.106 108 L CA 1.877 56.714 54.840 -0.006 0.000 0.793 108 L CB -0.170 41.885 42.059 -0.006 0.000 0.927 108 L HN 0.547 nan 8.230 nan 0.000 0.446 109 G N -0.005 108.792 108.800 -0.005 0.000 2.160 109 G HA2 -0.272 3.689 3.960 0.001 0.000 0.244 109 G HA3 -0.272 3.689 3.960 0.001 0.000 0.244 109 G C 0.472 175.370 174.900 -0.003 0.000 1.022 109 G CA 0.436 45.533 45.100 -0.004 0.000 0.741 109 G HN 0.622 nan 8.290 nan 0.000 0.508 110 I N -2.146 118.422 120.570 -0.003 0.000 2.764 110 I HA 0.684 4.854 4.170 0.001 0.000 0.294 110 I C 0.350 176.466 176.117 -0.001 0.000 1.045 110 I CA -0.573 60.726 61.300 -0.001 0.000 1.340 110 I CB 1.157 39.157 38.000 0.000 0.000 1.436 110 I HN -0.034 nan 8.210 nan 0.000 0.567 111 T N 4.444 118.998 114.554 -0.000 0.000 2.811 111 T HA 0.560 4.911 4.350 0.001 0.000 0.309 111 T C -0.367 174.334 174.700 0.001 0.000 1.005 111 T CA -0.324 61.776 62.100 0.000 0.000 0.955 111 T CB 0.347 69.215 68.868 -0.000 0.000 0.970 111 T HN 0.432 nan 8.240 nan 0.000 0.496 112 V N 3.631 123.546 119.914 0.002 0.000 2.752 112 V HA 0.432 4.553 4.120 0.001 0.000 0.302 112 V C -0.370 175.726 176.094 0.004 0.000 1.133 112 V CA -1.148 61.154 62.300 0.004 0.000 0.919 112 V CB 2.458 34.284 31.823 0.005 0.000 1.026 112 V HN 0.659 nan 8.190 nan 0.000 0.429 113 K N 4.385 124.788 120.400 0.006 0.000 2.159 113 K HA 0.722 5.043 4.320 0.001 0.000 0.266 113 K C -1.138 175.470 176.600 0.012 0.000 0.975 113 K CA -0.620 55.672 56.287 0.007 0.000 0.865 113 K CB 1.350 33.855 32.500 0.007 0.000 1.087 113 K HN 0.652 nan 8.250 nan 0.000 0.446 114 I N 4.031 124.609 120.570 0.013 0.000 2.359 114 I HA 0.251 4.421 4.170 0.001 0.000 0.294 114 I C -0.699 175.435 176.117 0.029 0.000 0.987 114 I CA -1.046 60.267 61.300 0.021 0.000 1.225 114 I CB 1.831 39.839 38.000 0.013 0.000 1.366 114 I HN 0.230 nan 8.210 nan 0.000 0.466 115 V N 6.685 126.625 119.914 0.044 0.000 2.531 115 V HA 0.396 4.517 4.120 0.001 0.000 0.301 115 V C 0.012 176.157 176.094 0.086 0.000 1.034 115 V CA -0.774 61.559 62.300 0.055 0.000 0.865 115 V CB 1.933 33.783 31.823 0.044 0.000 0.995 115 V HN 0.659 nan 8.190 nan 0.000 0.424 116 R N 4.219 124.774 120.500 0.091 0.000 2.340 116 R HA 0.452 4.792 4.340 0.001 0.000 0.300 116 R C -0.439 175.969 176.300 0.180 0.000 1.069 116 R CA -0.573 55.606 56.100 0.131 0.000 0.984 116 R CB 0.797 31.154 30.300 0.095 0.000 1.003 116 R HN 0.480 nan 8.270 nan 0.000 0.459 117 I N 2.169 122.878 120.570 0.232 0.000 2.638 117 I HA -0.017 4.154 4.170 0.001 0.000 0.286 117 I C 1.180 177.487 176.117 0.316 0.000 1.088 117 I CA 0.042 61.482 61.300 0.234 0.000 1.397 117 I CB 0.974 39.136 38.000 0.270 0.000 1.414 117 I HN 0.701 nan 8.210 nan 0.000 0.566 118 S N 5.066 120.930 115.700 0.272 0.000 2.573 118 S HA 0.051 4.521 4.470 0.001 0.000 0.277 118 S C 0.079 174.849 174.600 0.284 0.000 1.346 118 S CA -0.590 57.760 58.200 0.250 0.000 1.034 118 S CB 0.514 63.843 63.200 0.215 0.000 0.879 118 S HN 0.587 nan 8.310 nan 0.000 0.528 119 K N 1.188 121.505 120.400 -0.138 0.000 2.451 119 K HA 0.033 4.354 4.320 0.001 0.000 0.280 119 K C -0.464 176.074 176.600 -0.102 0.000 1.020 119 K CA -0.375 55.812 56.287 -0.167 0.000 1.008 119 K CB 0.092 32.249 32.500 -0.572 0.000 0.917 119 K HN 0.660 nan 8.250 nan 0.000 0.478 120 Y N 3.716 123.884 120.300 -0.220 0.000 2.397 120 Y HA 0.068 4.619 4.550 0.001 0.000 0.335 120 Y C -0.248 175.486 175.900 -0.278 0.000 1.213 120 Y CA -0.154 57.648 58.100 -0.496 0.000 1.391 120 Y CB 0.615 38.885 38.460 -0.316 0.000 1.293 120 Y HN 0.714 nan 8.280 nan 0.000 0.557 121 D N 0.000 119.707 120.400 -1.155 0.000 6.856 121 D HA 0.000 4.641 4.640 0.001 0.000 0.175 121 D CA 0.000 53.466 54.000 -0.891 0.000 0.868 121 D CB 0.000 40.470 40.800 -0.549 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683