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 3n8k_1_H DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 1.721 122.291 120.570 -0.000 0.000 2.342 4 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 4 I C -0.749 175.368 176.117 -0.000 0.000 1.010 4 I CA -0.706 60.592 61.300 -0.004 0.000 1.308 4 I CB 1.455 39.451 38.000 -0.006 0.000 1.400 4 I HN -0.145 nan 8.210 nan 0.000 0.488 5 V N 6.407 126.318 119.914 -0.005 0.000 2.495 5 V HA 0.336 4.455 4.120 -0.000 0.000 0.298 5 V C -0.161 175.922 176.094 -0.018 0.000 1.031 5 V CA -0.867 61.434 62.300 0.001 0.000 0.871 5 V CB 1.834 33.666 31.823 0.014 0.000 0.988 5 V HN 0.627 nan 8.190 nan 0.000 0.432 6 N N 3.254 121.944 118.700 -0.016 0.000 2.426 6 N HA 0.374 5.114 4.740 -0.000 0.000 0.257 6 N C -0.776 174.716 175.510 -0.029 0.000 1.002 6 N CA -0.202 52.819 53.050 -0.047 0.000 0.942 6 N CB 2.123 40.583 38.487 -0.045 0.000 1.112 6 N HN 0.388 nan 8.380 nan 0.000 0.499 7 V N 4.529 124.413 119.914 -0.049 0.000 2.333 7 V HA 0.415 4.535 4.120 -0.000 0.000 0.274 7 V C 0.412 176.486 176.094 -0.034 0.000 1.028 7 V CA -0.509 61.790 62.300 -0.001 0.000 0.851 7 V CB 0.516 32.340 31.823 0.001 0.000 1.000 7 V HN 0.464 nan 8.190 nan 0.000 0.456 8 I N 5.309 125.899 120.570 0.032 0.000 2.389 8 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 8 I C -0.315 175.885 176.117 0.138 0.000 0.999 8 I CA -0.381 60.949 61.300 0.050 0.000 1.129 8 I CB 1.617 39.677 38.000 0.100 0.000 1.288 8 I HN 0.492 nan 8.210 nan 0.000 0.444 9 N N 4.383 123.177 118.700 0.157 0.000 2.372 9 N HA 0.465 5.205 4.740 -0.000 0.000 0.291 9 N C 0.074 175.678 175.510 0.156 0.000 1.024 9 N CA -0.241 52.919 53.050 0.182 0.000 0.873 9 N CB 2.421 41.040 38.487 0.219 0.000 1.206 9 N HN 0.756 nan 8.380 nan 0.000 0.486 10 G N 1.349 110.223 108.800 0.124 0.000 2.509 10 G HA2 0.367 4.327 3.960 -0.000 0.000 0.269 10 G HA3 0.367 4.327 3.960 -0.000 0.000 0.269 10 G C -2.561 172.366 174.900 0.046 0.000 1.416 10 G CA -1.072 44.080 45.100 0.087 0.000 1.052 10 G HN 0.280 nan 8.290 nan 0.000 0.542 11 P HA 0.066 nan 4.420 nan 0.000 0.264 11 P C -0.035 177.257 177.300 -0.014 0.000 1.183 11 P CA 0.354 63.456 63.100 0.003 0.000 0.763 11 P CB 0.396 32.100 31.700 0.008 0.000 0.807 12 N N 0.463 119.143 118.700 -0.034 0.000 2.936 12 N HA -0.178 4.562 4.740 -0.000 0.000 0.236 12 N C 0.590 176.042 175.510 -0.095 0.000 0.930 12 N CA 0.851 53.866 53.050 -0.059 0.000 0.966 12 N CB -1.697 36.758 38.487 -0.053 0.000 1.090 12 N HN 0.364 nan 8.380 nan 0.000 0.592 13 L N 0.269 121.447 121.223 -0.074 0.000 2.492 13 L HA 0.133 4.473 4.340 -0.000 0.000 0.223 13 L C 2.287 179.114 176.870 -0.073 0.000 1.132 13 L CA 1.072 55.882 54.840 -0.049 0.000 0.850 13 L CB -0.045 42.039 42.059 0.043 0.000 0.966 13 L HN 0.280 nan 8.230 nan 0.000 0.454 14 G N -0.696 108.000 108.800 -0.173 0.000 2.744 14 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.211 14 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.211 14 G C 1.555 176.403 174.900 -0.087 0.000 1.143 14 G CA -0.089 44.862 45.100 -0.248 0.000 0.788 14 G HN 0.128 nan 8.290 nan 0.000 0.534 15 R N -0.215 120.250 120.500 -0.058 0.000 2.334 15 R HA 0.257 4.597 4.340 -0.000 0.000 0.216 15 R C 0.593 176.891 176.300 -0.004 0.000 0.905 15 R CA -0.390 55.694 56.100 -0.027 0.000 1.064 15 R CB -0.297 29.984 30.300 -0.031 0.000 1.046 15 R HN 0.310 nan 8.270 nan 0.000 0.508 16 L N 0.156 121.383 121.223 0.007 0.000 2.543 16 L HA -0.067 4.273 4.340 -0.000 0.000 0.285 16 L C 1.585 178.486 176.870 0.051 0.000 1.236 16 L CA 1.299 56.159 54.840 0.034 0.000 0.871 16 L CB 0.261 42.357 42.059 0.062 0.000 1.121 16 L HN 0.457 nan 8.230 nan 0.000 0.501 17 G N 1.283 110.121 108.800 0.064 0.000 3.102 17 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.200 17 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.200 17 G C 1.047 175.981 174.900 0.057 0.000 1.685 17 G CA 0.491 45.624 45.100 0.056 0.000 1.299 17 G HN 0.659 nan 8.290 nan 0.000 0.576 18 R N 0.706 121.236 120.500 0.049 0.000 2.254 18 R HA 0.478 4.817 4.340 -0.000 0.000 0.195 18 R C 1.363 177.700 176.300 0.062 0.000 0.957 18 R CA 1.362 57.491 56.100 0.048 0.000 1.024 18 R CB -0.322 29.999 30.300 0.034 0.000 0.952 18 R HN 0.561 nan 8.270 nan 0.000 0.484 19 R N 2.209 122.750 120.500 0.069 0.000 2.351 19 R HA 0.003 4.343 4.340 -0.000 0.000 0.318 19 R C -0.786 175.623 176.300 0.182 0.000 1.055 19 R CA 0.159 56.314 56.100 0.091 0.000 0.968 19 R CB -0.265 30.057 30.300 0.036 0.000 0.974 19 R HN 0.641 nan 8.270 nan 0.000 0.439 20 E N 4.113 124.416 120.200 0.171 0.000 2.024 20 E HA -0.209 4.141 4.350 -0.000 0.000 0.163 20 E C -1.816 174.876 176.600 0.153 0.000 1.490 20 E CA -0.175 56.327 56.400 0.169 0.000 0.586 20 E CB -0.261 29.568 29.700 0.215 0.000 1.041 20 E HN 0.546 nan 8.360 nan 0.000 0.296 21 P HA -0.247 nan 4.420 nan 0.000 0.216 21 P C 1.310 178.635 177.300 0.042 0.000 1.153 21 P CA 1.845 64.993 63.100 0.080 0.000 0.858 21 P CB 0.145 31.877 31.700 0.054 0.000 0.789 22 A N -1.137 121.690 122.820 0.011 0.000 2.067 22 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 22 A C 2.148 179.687 177.584 -0.075 0.000 1.158 22 A CA 1.540 53.563 52.037 -0.023 0.000 0.661 22 A CB -1.290 17.696 19.000 -0.024 0.000 0.801 22 A HN 0.089 nan 8.150 nan 0.000 0.452 23 V N -2.741 117.092 119.914 -0.135 0.000 2.672 23 V HA -0.041 4.079 4.120 -0.000 0.000 0.242 23 V C 1.809 177.650 176.094 -0.420 0.000 1.059 23 V CA 1.176 63.261 62.300 -0.359 0.000 1.081 23 V CB -0.682 30.787 31.823 -0.590 0.000 0.752 23 V HN 0.652 nan 8.190 nan 0.000 0.472 24 Y N 0.262 120.582 120.300 0.034 0.000 2.430 24 Y HA 0.575 5.125 4.550 0.000 0.000 0.248 24 Y C 1.318 177.249 175.900 0.051 0.000 1.108 24 Y CA 0.464 58.594 58.100 0.050 0.000 1.264 24 Y CB 0.835 39.333 38.460 0.062 0.000 1.172 24 Y HN 0.347 nan 8.280 nan 0.000 0.520 25 G N 0.031 108.920 108.800 0.148 0.000 2.712 25 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.683 25 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.683 25 G C 0.670 175.628 174.900 0.098 0.000 1.320 25 G CA -0.481 44.681 45.100 0.102 0.000 0.847 25 G HN 0.404 nan 8.290 nan 0.000 0.553 26 G N -1.007 107.834 108.800 0.067 0.000 3.042 26 G HA2 0.420 4.380 3.960 -0.000 0.000 0.212 26 G HA3 0.420 4.380 3.960 -0.000 0.000 0.212 26 G C 0.781 175.709 174.900 0.047 0.000 1.166 26 G CA 1.321 46.453 45.100 0.054 0.000 0.767 26 G HN 1.089 nan 8.290 nan 0.000 0.546 27 T N 2.085 116.669 114.554 0.050 0.000 2.870 27 T HA 0.382 4.732 4.350 -0.000 0.000 0.300 27 T C 0.946 175.666 174.700 0.033 0.000 0.989 27 T CA 0.067 62.186 62.100 0.032 0.000 1.139 27 T CB 1.185 70.069 68.868 0.025 0.000 0.920 27 T HN 0.313 nan 8.240 nan 0.000 0.537 28 T N 0.275 114.842 114.554 0.021 0.000 2.754 28 T HA 0.142 4.492 4.350 -0.000 0.000 0.286 28 T C 1.266 175.980 174.700 0.023 0.000 0.997 28 T CA -0.633 61.487 62.100 0.034 0.000 0.982 28 T CB 0.685 69.572 68.868 0.031 0.000 1.027 28 T HN 0.684 nan 8.240 nan 0.000 0.529 29 H N 0.151 119.197 119.070 -0.040 0.000 2.395 29 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 29 H C 1.230 176.515 175.328 -0.071 0.000 1.070 29 H CA 1.887 57.895 56.048 -0.067 0.000 1.356 29 H CB -0.105 29.622 29.762 -0.058 0.000 1.401 29 H HN 0.672 nan 8.280 nan 0.000 0.524 30 D N 0.685 121.108 120.400 0.038 0.000 2.104 30 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 30 D C 2.137 178.393 176.300 -0.074 0.000 0.994 30 D CA 1.122 55.115 54.000 -0.011 0.000 0.830 30 D CB -0.225 40.585 40.800 0.016 0.000 0.959 30 D HN 0.564 nan 8.370 nan 0.000 0.452 31 E N -0.320 119.841 120.200 -0.064 0.000 2.150 31 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 31 E C 2.006 178.535 176.600 -0.118 0.000 0.985 31 E CA 0.194 56.553 56.400 -0.069 0.000 0.814 31 E CB -0.027 29.650 29.700 -0.038 0.000 0.752 31 E HN 0.125 nan 8.360 nan 0.000 0.466 32 L N 0.593 121.702 121.223 -0.190 0.000 2.056 32 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 32 L C 2.166 178.841 176.870 -0.325 0.000 1.078 32 L CA 1.337 56.005 54.840 -0.286 0.000 0.749 32 L CB -0.337 41.466 42.059 -0.428 0.000 0.901 32 L HN -0.070 nan 8.230 nan 0.000 0.433 33 V N 0.299 119.998 119.914 -0.357 0.000 2.287 33 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 33 V C 2.831 178.828 176.094 -0.161 0.000 1.053 33 V CA 1.775 63.913 62.300 -0.270 0.000 1.027 33 V CB -1.464 30.233 31.823 -0.209 0.000 0.646 33 V HN 0.629 nan 8.190 nan 0.000 0.447 34 A N -0.352 122.393 122.820 -0.123 0.000 1.877 34 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 34 A C 2.220 179.760 177.584 -0.072 0.000 1.186 34 A CA 1.918 53.907 52.037 -0.080 0.000 0.620 34 A CB -0.574 18.391 19.000 -0.060 0.000 0.822 34 A HN 0.502 nan 8.150 nan 0.000 0.443 35 L N -0.698 120.477 121.223 -0.081 0.000 2.046 35 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 35 L C 2.487 179.324 176.870 -0.055 0.000 1.077 35 L CA 1.220 56.025 54.840 -0.059 0.000 0.747 35 L CB -0.473 41.554 42.059 -0.054 0.000 0.896 35 L HN 0.384 nan 8.230 nan 0.000 0.432 36 I N -0.401 120.116 120.570 -0.087 0.000 2.179 36 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 36 I C 2.439 178.526 176.117 -0.051 0.000 1.088 36 I CA 1.366 62.624 61.300 -0.070 0.000 1.357 36 I CB -0.254 37.673 38.000 -0.121 0.000 1.051 36 I HN 0.263 nan 8.210 nan 0.000 0.409 37 E N 0.269 120.431 120.200 -0.063 0.000 2.110 37 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 37 E C 2.274 178.855 176.600 -0.032 0.000 0.988 37 E CA 0.857 57.228 56.400 -0.048 0.000 0.804 37 E CB -0.094 29.575 29.700 -0.053 0.000 0.745 37 E HN 0.346 nan 8.360 nan 0.000 0.458 38 R N 0.873 121.354 120.500 -0.031 0.000 2.090 38 R HA -0.156 4.184 4.340 -0.000 0.000 0.228 38 R C 2.139 178.431 176.300 -0.013 0.000 1.110 38 R CA 1.377 57.464 56.100 -0.021 0.000 0.973 38 R CB 0.095 30.383 30.300 -0.021 0.000 0.869 38 R HN -0.023 nan 8.270 nan 0.000 0.440 39 E N 0.189 120.382 120.200 -0.011 0.000 2.072 39 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 39 E C 1.655 178.256 176.600 0.002 0.000 0.982 39 E CA 1.446 57.846 56.400 0.000 0.000 0.803 39 E CB -0.094 29.611 29.700 0.009 0.000 0.755 39 E HN 0.410 nan 8.360 nan 0.000 0.453 40 A N 0.798 123.616 122.820 -0.003 0.000 1.902 40 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 40 A C 2.420 180.001 177.584 -0.005 0.000 1.181 40 A CA 1.942 53.978 52.037 -0.002 0.000 0.623 40 A CB -0.987 18.008 19.000 -0.008 0.000 0.818 40 A HN 0.378 nan 8.150 nan 0.000 0.443 41 A N -0.350 122.465 122.820 -0.009 0.000 1.972 41 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 41 A C 1.900 179.480 177.584 -0.006 0.000 1.169 41 A CA 1.577 53.609 52.037 -0.009 0.000 0.635 41 A CB -0.450 18.543 19.000 -0.011 0.000 0.810 41 A HN 0.643 nan 8.150 nan 0.000 0.446 42 E N -0.595 119.603 120.200 -0.004 0.000 2.208 42 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 42 E C 1.203 177.803 176.600 -0.000 0.000 0.988 42 E CA 0.630 57.029 56.400 -0.002 0.000 0.828 42 E CB -0.107 29.593 29.700 0.000 0.000 0.763 42 E HN 0.614 nan 8.360 nan 0.000 0.478 43 L N -0.434 120.790 121.223 0.001 0.000 2.607 43 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 43 L C 1.019 177.888 176.870 -0.002 0.000 1.123 43 L CA 0.105 54.947 54.840 0.002 0.000 0.890 43 L CB 0.399 42.464 42.059 0.009 0.000 1.103 43 L HN 0.161 nan 8.230 nan 0.000 0.468 44 G N 0.910 109.708 108.800 -0.004 0.000 2.225 44 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 44 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 44 G C -0.219 174.678 174.900 -0.005 0.000 1.060 44 G CA 0.078 45.175 45.100 -0.006 0.000 0.833 44 G HN 0.246 nan 8.290 nan 0.000 0.498 45 L N -1.286 119.935 121.223 -0.004 0.000 2.309 45 L HA 0.724 5.064 4.340 -0.000 0.000 0.261 45 L C 0.266 177.131 176.870 -0.008 0.000 1.021 45 L CA -1.227 53.611 54.840 -0.004 0.000 0.823 45 L CB 2.189 44.249 42.059 0.002 0.000 1.366 45 L HN 0.101 nan 8.230 nan 0.000 0.423 46 K N 1.291 121.685 120.400 -0.010 0.000 2.274 46 K HA 0.771 5.091 4.320 -0.000 0.000 0.262 46 K C -1.240 175.348 176.600 -0.021 0.000 0.961 46 K CA -0.446 55.831 56.287 -0.016 0.000 0.833 46 K CB 1.771 34.261 32.500 -0.017 0.000 1.102 46 K HN 0.697 nan 8.250 nan 0.000 0.436 47 A N 3.862 126.664 122.820 -0.030 0.000 2.303 47 A HA 0.461 4.781 4.320 -0.000 0.000 0.320 47 A C -0.975 176.572 177.584 -0.062 0.000 1.192 47 A CA -0.726 51.287 52.037 -0.040 0.000 0.821 47 A CB 1.252 20.230 19.000 -0.036 0.000 1.188 47 A HN 0.462 nan 8.150 nan 0.000 0.492 48 V N 3.902 123.769 119.914 -0.079 0.000 2.333 48 V HA 0.324 4.444 4.120 -0.000 0.000 0.274 48 V C -0.219 175.779 176.094 -0.159 0.000 1.028 48 V CA -0.399 61.830 62.300 -0.118 0.000 0.851 48 V CB 1.075 32.820 31.823 -0.130 0.000 1.000 48 V HN 0.600 nan 8.190 nan 0.000 0.456 49 V N 6.455 126.272 119.914 -0.161 0.000 2.370 49 V HA 0.589 4.709 4.120 -0.000 0.000 0.283 49 V C 0.097 176.070 176.094 -0.202 0.000 1.023 49 V CA -0.636 61.563 62.300 -0.168 0.000 0.857 49 V CB 1.310 33.037 31.823 -0.160 0.000 0.985 49 V HN 0.836 nan 8.190 nan 0.000 0.443 50 R N 3.156 123.481 120.500 -0.292 0.000 2.621 50 R HA 0.564 4.904 4.340 -0.000 0.000 0.284 50 R C -1.146 175.034 176.300 -0.200 0.000 0.998 50 R CA -0.696 55.127 56.100 -0.462 0.000 0.895 50 R CB 2.474 31.959 30.300 -1.359 0.000 1.195 50 R HN 0.633 nan 8.270 nan 0.000 0.450 51 Q N 1.680 121.480 119.800 -0.001 0.000 2.365 51 Q HA 0.540 4.880 4.340 -0.000 0.000 0.269 51 Q C -1.567 174.593 176.000 0.267 0.000 1.061 51 Q CA -0.258 55.594 55.803 0.082 0.000 0.816 51 Q CB 2.505 31.055 28.738 -0.314 0.000 1.325 51 Q HN 0.601 nan 8.270 nan 0.000 0.446 52 S N 2.244 118.092 115.700 0.247 0.000 2.533 52 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 52 S C -0.785 173.832 174.600 0.028 0.000 1.143 52 S CA -0.483 57.787 58.200 0.116 0.000 0.891 52 S CB 1.047 64.249 63.200 0.003 0.000 1.105 52 S HN 0.583 nan 8.310 nan 0.000 0.468 53 D N 1.663 122.054 120.400 -0.014 0.000 2.355 53 D HA 0.131 4.771 4.640 -0.000 0.000 0.218 53 D C 0.433 176.708 176.300 -0.041 0.000 1.004 53 D CA 0.578 54.564 54.000 -0.023 0.000 0.880 53 D CB 0.368 41.152 40.800 -0.026 0.000 0.911 53 D HN 0.318 nan 8.370 nan 0.000 0.528 54 S N 0.353 116.009 115.700 -0.073 0.000 2.452 54 S HA 0.076 4.546 4.470 -0.000 0.000 0.284 54 S C 1.136 175.664 174.600 -0.121 0.000 1.171 54 S CA -0.614 57.525 58.200 -0.102 0.000 1.064 54 S CB 1.592 64.709 63.200 -0.138 0.000 0.967 54 S HN 0.072 nan 8.310 nan 0.000 0.484 55 E N 4.578 124.724 120.200 -0.090 0.000 2.058 55 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 55 E C 1.995 178.519 176.600 -0.127 0.000 0.997 55 E CA 1.399 57.746 56.400 -0.087 0.000 0.801 55 E CB -0.302 29.360 29.700 -0.062 0.000 0.746 55 E HN 0.865 nan 8.360 nan 0.000 0.450 56 A N 0.703 123.445 122.820 -0.130 0.000 1.940 56 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 56 A C 2.125 179.563 177.584 -0.243 0.000 1.176 56 A CA 1.901 53.851 52.037 -0.145 0.000 0.631 56 A CB -0.671 18.262 19.000 -0.111 0.000 0.814 56 A HN 0.335 nan 8.150 nan 0.000 0.446 57 Q N 0.047 119.646 119.800 -0.335 0.000 2.079 57 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 57 Q C 1.851 177.391 176.000 -0.766 0.000 0.974 57 Q CA 1.695 57.121 55.803 -0.628 0.000 0.840 57 Q CB -0.515 27.797 28.738 -0.710 0.000 0.898 57 Q HN 0.666 nan 8.270 nan 0.000 0.430 58 L N -0.347 120.629 121.223 -0.412 0.000 2.017 58 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 58 L C 2.391 179.170 176.870 -0.152 0.000 1.073 58 L CA 1.126 55.885 54.840 -0.135 0.000 0.745 58 L CB -0.646 41.402 42.059 -0.018 0.000 0.894 58 L HN 0.278 nan 8.230 nan 0.000 0.432 59 L N -0.234 120.844 121.223 -0.242 0.000 2.042 59 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 59 L C 2.351 178.807 176.870 -0.690 0.000 1.076 59 L CA 1.517 56.114 54.840 -0.405 0.000 0.749 59 L CB -0.649 41.249 42.059 -0.269 0.000 0.893 59 L HN 0.324 nan 8.230 nan 0.000 0.432 60 D N -0.517 119.648 120.400 -0.391 0.000 2.104 60 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 60 D C 2.007 178.272 176.300 -0.058 0.000 0.994 60 D CA 1.379 55.260 54.000 -0.198 0.000 0.830 60 D CB -0.062 40.603 40.800 -0.226 0.000 0.959 60 D HN 0.211 nan 8.370 nan 0.000 0.452 61 W N 0.584 121.824 121.300 -0.100 0.000 2.363 61 W HA -0.046 4.614 4.660 -0.000 0.000 0.296 61 W C 2.197 178.680 176.519 -0.060 0.000 1.212 61 W CA 0.124 57.436 57.345 -0.054 0.000 1.260 61 W CB -0.783 28.653 29.460 -0.039 0.000 1.131 61 W HN 0.113 nan 8.180 nan 0.000 0.530 62 I N -0.500 120.119 120.570 0.082 0.000 2.252 62 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 62 I C 2.043 178.200 176.117 0.066 0.000 1.102 62 I CA 1.547 62.862 61.300 0.025 0.000 1.385 62 I CB -1.658 36.311 38.000 -0.052 0.000 1.064 62 I HN 0.149 nan 8.210 nan 0.000 0.414 63 H N 0.505 119.621 119.070 0.078 0.000 2.352 63 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 63 H C 2.312 177.678 175.328 0.064 0.000 1.097 63 H CA 1.307 57.388 56.048 0.055 0.000 1.311 63 H CB -0.012 29.771 29.762 0.036 0.000 1.377 63 H HN 0.434 nan 8.280 nan 0.000 0.504 64 Q N 0.290 120.213 119.800 0.205 0.000 2.079 64 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 64 Q C 2.677 178.743 176.000 0.110 0.000 0.974 64 Q CA 0.968 56.860 55.803 0.149 0.000 0.840 64 Q CB -0.024 28.813 28.738 0.166 0.000 0.898 64 Q HN 0.494 nan 8.270 nan 0.000 0.430 65 A N 1.081 123.965 122.820 0.106 0.000 1.930 65 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 65 A C 2.288 179.914 177.584 0.071 0.000 1.175 65 A CA 1.510 53.591 52.037 0.074 0.000 0.627 65 A CB -0.717 18.323 19.000 0.066 0.000 0.815 65 A HN 0.391 nan 8.150 nan 0.000 0.443 66 A N 0.005 122.878 122.820 0.089 0.000 1.902 66 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 66 A C 1.735 179.358 177.584 0.065 0.000 1.181 66 A CA 1.884 53.968 52.037 0.079 0.000 0.623 66 A CB -0.522 18.538 19.000 0.101 0.000 0.818 66 A HN 0.435 nan 8.150 nan 0.000 0.443 67 D N -0.192 120.250 120.400 0.071 0.000 2.183 67 D HA 0.055 4.695 4.640 -0.000 0.000 0.203 67 D C 1.860 178.186 176.300 0.044 0.000 0.969 67 D CA 1.374 55.406 54.000 0.053 0.000 0.842 67 D CB -0.189 40.644 40.800 0.056 0.000 0.957 67 D HN 0.433 nan 8.370 nan 0.000 0.484 68 A N -0.005 122.843 122.820 0.047 0.000 2.275 68 A HA 0.507 4.827 4.320 -0.000 0.000 0.212 68 A C 1.240 178.844 177.584 0.032 0.000 1.201 68 A CA 0.819 52.878 52.037 0.037 0.000 0.843 68 A CB -0.058 18.964 19.000 0.037 0.000 0.873 68 A HN 0.166 nan 8.150 nan 0.000 0.492 69 A N -0.001 122.841 122.820 0.037 0.000 2.687 69 A HA -0.191 4.129 4.320 -0.000 0.000 0.299 69 A C -0.058 177.545 177.584 0.032 0.000 1.497 69 A CA 1.308 53.365 52.037 0.034 0.000 0.751 69 A CB -2.240 16.777 19.000 0.029 0.000 1.048 69 A HN 0.663 nan 8.150 nan 0.000 0.464 70 E N -0.115 120.105 120.200 0.034 0.000 2.191 70 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 70 E C -2.530 174.090 176.600 0.033 0.000 0.972 70 E CA -2.339 54.078 56.400 0.029 0.000 0.804 70 E CB 0.962 30.675 29.700 0.022 0.000 1.110 70 E HN 0.319 nan 8.360 nan 0.000 0.394 71 P HA -0.009 nan 4.420 nan 0.000 0.269 71 P C -1.031 176.290 177.300 0.035 0.000 1.209 71 P CA -0.038 63.087 63.100 0.042 0.000 0.776 71 P CB 0.557 32.288 31.700 0.050 0.000 0.876 72 V N 4.653 124.589 119.914 0.037 0.000 2.444 72 V HA 0.355 4.475 4.120 -0.000 0.000 0.294 72 V C 0.169 176.277 176.094 0.024 0.000 1.022 72 V CA -0.433 61.884 62.300 0.029 0.000 0.850 72 V CB 1.517 33.360 31.823 0.033 0.000 0.992 72 V HN 0.378 nan 8.190 nan 0.000 0.426 73 I N 5.946 126.534 120.570 0.029 0.000 2.307 73 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 73 I C -0.710 175.429 176.117 0.036 0.000 1.021 73 I CA -0.407 60.908 61.300 0.024 0.000 1.224 73 I CB 1.401 39.439 38.000 0.063 0.000 1.376 73 I HN 0.387 nan 8.210 nan 0.000 0.470 74 L N 7.871 129.087 121.223 -0.011 0.000 2.349 74 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 74 L C -0.723 176.117 176.870 -0.050 0.000 0.996 74 L CA -0.138 54.706 54.840 0.006 0.000 0.825 74 L CB 1.375 43.438 42.059 0.007 0.000 1.243 74 L HN 0.433 nan 8.230 nan 0.000 0.412 75 N N 3.692 122.414 118.700 0.038 0.000 2.626 75 N HA 0.433 5.173 4.740 -0.000 0.000 0.242 75 N C 0.259 175.834 175.510 0.109 0.000 1.005 75 N CA 0.193 53.268 53.050 0.041 0.000 0.905 75 N CB 1.760 40.334 38.487 0.145 0.000 1.128 75 N HN 0.742 nan 8.380 nan 0.000 0.512 76 A N 2.078 124.954 122.820 0.094 0.000 2.235 76 A HA 0.395 4.715 4.320 -0.000 0.000 0.208 76 A C 1.390 179.020 177.584 0.076 0.000 1.172 76 A CA 0.783 52.867 52.037 0.079 0.000 0.786 76 A CB -0.816 18.213 19.000 0.048 0.000 0.804 76 A HN 0.913 nan 8.150 nan 0.000 0.479 77 G N -0.846 108.022 108.800 0.113 0.000 2.556 77 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.283 77 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.283 77 G C 1.323 176.253 174.900 0.050 0.000 1.177 77 G CA 0.331 45.483 45.100 0.086 0.000 0.978 77 G HN 1.267 nan 8.290 nan 0.000 0.554 78 G N -0.226 108.630 108.800 0.092 0.000 2.471 78 G HA2 0.168 4.128 3.960 -0.000 0.000 0.219 78 G HA3 0.168 4.128 3.960 -0.000 0.000 0.219 78 G C 1.889 176.853 174.900 0.106 0.000 1.125 78 G CA 1.281 46.483 45.100 0.170 0.000 0.775 78 G HN 0.734 nan 8.290 nan 0.000 0.548 79 L N 0.704 121.951 121.223 0.039 0.000 2.275 79 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 79 L C 3.023 179.896 176.870 0.005 0.000 1.119 79 L CA 1.085 55.941 54.840 0.027 0.000 0.790 79 L CB -0.708 41.360 42.059 0.014 0.000 0.919 79 L HN 0.149 nan 8.230 nan 0.000 0.443 80 T N -1.489 113.003 114.554 -0.103 0.000 2.737 80 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 80 T C 1.529 176.168 174.700 -0.101 0.000 1.040 80 T CA 1.425 63.423 62.100 -0.171 0.000 1.142 80 T CB -0.318 68.332 68.868 -0.363 0.000 0.861 80 T HN 0.449 nan 8.240 nan 0.000 0.456 81 H N 0.136 119.339 119.070 0.221 0.000 2.553 81 H HA 0.228 4.784 4.556 0.000 0.000 0.265 81 H C 2.214 177.774 175.328 0.387 0.000 0.964 81 H CA 1.412 57.612 56.048 0.254 0.000 1.156 81 H CB 0.092 29.986 29.762 0.220 0.000 1.411 81 H HN 0.584 nan 8.280 nan 0.000 0.558 82 T N -3.657 111.131 114.554 0.391 0.000 3.010 82 T HA 0.088 4.438 4.350 -0.000 0.000 0.253 82 T C 0.975 175.661 174.700 -0.023 0.000 0.939 82 T CA -0.192 62.060 62.100 0.253 0.000 0.910 82 T CB 0.017 68.967 68.868 0.136 0.000 1.226 82 T HN 0.035 nan 8.240 nan 0.000 0.508 83 S N 1.467 117.122 115.700 -0.075 0.000 2.399 83 S HA 0.459 4.929 4.470 -0.000 0.000 0.301 83 S C 1.130 175.508 174.600 -0.370 0.000 1.093 83 S CA -0.595 57.494 58.200 -0.185 0.000 1.077 83 S CB 0.607 63.760 63.200 -0.078 0.000 0.980 83 S HN 0.252 nan 8.310 nan 0.000 0.494 84 V N 5.799 125.426 119.914 -0.478 0.000 2.548 84 V HA -0.068 4.052 4.120 -0.000 0.000 0.249 84 V C 2.645 178.633 176.094 -0.178 0.000 1.055 84 V CA 1.913 63.964 62.300 -0.416 0.000 1.065 84 V CB -1.118 30.491 31.823 -0.356 0.000 0.681 84 V HN 0.921 nan 8.190 nan 0.000 0.462 85 A N 0.042 122.783 122.820 -0.132 0.000 1.908 85 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 85 A C 2.162 179.720 177.584 -0.043 0.000 1.181 85 A CA 2.161 54.159 52.037 -0.065 0.000 0.627 85 A CB -0.560 18.407 19.000 -0.055 0.000 0.818 85 A HN 0.438 nan 8.150 nan 0.000 0.445 86 L N -0.232 120.957 121.223 -0.057 0.000 2.093 86 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 86 L C 2.472 179.336 176.870 -0.009 0.000 1.085 86 L CA 2.180 57.001 54.840 -0.033 0.000 0.755 86 L CB -0.632 41.411 42.059 -0.026 0.000 0.904 86 L HN 0.501 nan 8.230 nan 0.000 0.435 87 R N -0.553 119.939 120.500 -0.014 0.000 2.083 87 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 87 R C 1.834 178.149 176.300 0.026 0.000 1.137 87 R CA 1.984 58.098 56.100 0.023 0.000 0.951 87 R CB -0.379 29.944 30.300 0.040 0.000 0.851 87 R HN 0.368 nan 8.270 nan 0.000 0.434 88 D N 0.265 120.672 120.400 0.011 0.000 2.123 88 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 88 D C 1.723 178.055 176.300 0.054 0.000 0.992 88 D CA 1.577 55.594 54.000 0.028 0.000 0.833 88 D CB -0.245 40.565 40.800 0.016 0.000 0.954 88 D HN 0.421 nan 8.370 nan 0.000 0.455 89 A N 0.164 123.021 122.820 0.062 0.000 1.898 89 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 89 A C 2.474 180.106 177.584 0.079 0.000 1.181 89 A CA 1.180 53.279 52.037 0.103 0.000 0.620 89 A CB -0.868 18.149 19.000 0.028 0.000 0.819 89 A HN 0.357 nan 8.150 nan 0.000 0.442 90 C N -0.741 118.587 119.300 0.047 0.000 2.419 90 C HA 0.104 4.564 4.460 -0.000 0.000 0.283 90 C C 3.127 178.147 174.990 0.049 0.000 1.373 90 C CA 0.510 59.555 59.018 0.045 0.000 1.781 90 C CB -1.408 26.354 27.740 0.036 0.000 1.886 90 C HN 0.685 nan 8.230 nan 0.000 0.520 91 A N 0.260 123.111 122.820 0.051 0.000 2.121 91 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 91 A C 2.032 179.645 177.584 0.048 0.000 1.154 91 A CA 1.179 53.244 52.037 0.047 0.000 0.679 91 A CB -0.432 18.593 19.000 0.043 0.000 0.795 91 A HN 0.714 nan 8.150 nan 0.000 0.458 92 E N -0.438 119.797 120.200 0.059 0.000 2.358 92 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 92 E C -0.276 176.358 176.600 0.056 0.000 1.010 92 E CA -0.203 56.233 56.400 0.059 0.000 0.856 92 E CB -0.113 29.636 29.700 0.080 0.000 0.795 92 E HN 0.585 nan 8.360 nan 0.000 0.504 93 L N 1.748 123.005 121.223 0.057 0.000 2.462 93 L HA -0.024 4.316 4.340 -0.000 0.000 0.272 93 L C 1.571 178.468 176.870 0.044 0.000 1.166 93 L CA -0.221 54.650 54.840 0.052 0.000 0.880 93 L CB 0.803 42.891 42.059 0.049 0.000 1.142 93 L HN 0.073 nan 8.230 nan 0.000 0.473 94 S N 1.522 117.248 115.700 0.042 0.000 2.456 94 S HA 0.175 4.645 4.470 -0.000 0.000 0.224 94 S C 0.884 175.509 174.600 0.041 0.000 1.035 94 S CA 0.088 58.311 58.200 0.038 0.000 0.940 94 S CB 0.222 63.443 63.200 0.034 0.000 0.799 94 S HN 0.640 nan 8.310 nan 0.000 0.508 95 A N 2.931 125.776 122.820 0.043 0.000 2.332 95 A HA 0.646 4.966 4.320 -0.000 0.000 0.258 95 A C -2.570 175.046 177.584 0.053 0.000 1.087 95 A CA -1.592 50.473 52.037 0.047 0.000 0.802 95 A CB -0.604 18.422 19.000 0.044 0.000 1.042 95 A HN 0.281 nan 8.150 nan 0.000 0.489 96 P HA 0.236 nan 4.420 nan 0.000 0.266 96 P C -0.890 176.443 177.300 0.055 0.000 1.195 96 P CA 0.103 63.249 63.100 0.077 0.000 0.768 96 P CB 0.327 32.110 31.700 0.140 0.000 0.838 97 L N 4.696 125.936 121.223 0.029 0.000 2.319 97 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 97 L C -1.069 175.781 176.870 -0.032 0.000 1.005 97 L CA -0.173 54.671 54.840 0.007 0.000 0.828 97 L CB 0.520 42.584 42.059 0.009 0.000 1.227 97 L HN 0.218 nan 8.230 nan 0.000 0.415 98 I N 4.498 125.040 120.570 -0.047 0.000 2.355 98 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 98 I C 0.000 176.042 176.117 -0.126 0.000 0.999 98 I CA -0.520 60.715 61.300 -0.108 0.000 1.163 98 I CB 1.614 39.541 38.000 -0.121 0.000 1.316 98 I HN 0.631 nan 8.210 nan 0.000 0.454 99 E N 5.952 126.058 120.200 -0.157 0.000 2.289 99 E HA 0.445 4.795 4.350 -0.000 0.000 0.278 99 E C -1.409 174.991 176.600 -0.334 0.000 1.032 99 E CA -0.405 55.858 56.400 -0.229 0.000 0.854 99 E CB 1.376 30.957 29.700 -0.198 0.000 1.046 99 E HN 0.359 nan 8.360 nan 0.000 0.409 100 V N 5.342 124.979 119.914 -0.462 0.000 2.656 100 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 100 V C -0.822 174.895 176.094 -0.629 0.000 1.051 100 V CA -0.830 61.160 62.300 -0.516 0.000 0.893 100 V CB 1.881 33.328 31.823 -0.626 0.000 0.999 100 V HN 0.695 nan 8.190 nan 0.000 0.426 101 H N 3.998 122.974 119.070 -0.158 0.000 2.717 101 H HA 0.539 5.095 4.556 0.000 0.000 0.366 101 H C 0.659 175.967 175.328 -0.033 0.000 1.132 101 H CA -0.651 55.361 56.048 -0.061 0.000 1.180 101 H CB 2.482 32.238 29.762 -0.011 0.000 1.678 101 H HN 0.469 nan 8.280 nan 0.000 0.537 102 I N 0.754 121.452 120.570 0.213 0.000 2.233 102 I HA -0.150 4.019 4.170 -0.000 0.000 0.243 102 I C 1.197 177.406 176.117 0.153 0.000 1.093 102 I CA 0.838 62.262 61.300 0.207 0.000 1.380 102 I CB 0.041 38.248 38.000 0.344 0.000 1.067 102 I HN 0.399 nan 8.210 nan 0.000 0.413 103 S N 1.075 116.865 115.700 0.150 0.000 2.632 103 S HA 0.152 4.622 4.470 -0.000 0.000 0.271 103 S C 0.130 174.727 174.600 -0.005 0.000 1.260 103 S CA -0.736 57.458 58.200 -0.009 0.000 1.010 103 S CB 1.074 64.164 63.200 -0.184 0.000 0.965 103 S HN 0.211 nan 8.310 nan 0.000 0.534 104 N N 1.548 120.225 118.700 -0.039 0.000 2.406 104 N HA 0.035 4.775 4.740 -0.000 0.000 0.269 104 N C 0.638 176.087 175.510 -0.101 0.000 1.210 104 N CA -0.099 52.934 53.050 -0.027 0.000 0.966 104 N CB 0.430 38.913 38.487 -0.006 0.000 1.293 104 N HN 0.545 nan 8.380 nan 0.000 0.491 105 V N 4.535 124.341 119.914 -0.180 0.000 3.078 105 V HA -0.116 4.004 4.120 -0.000 0.000 0.265 105 V C 1.350 177.190 176.094 -0.424 0.000 1.122 105 V CA 1.369 63.471 62.300 -0.331 0.000 1.141 105 V CB -0.709 30.876 31.823 -0.397 0.000 0.735 105 V HN 0.705 nan 8.190 nan 0.000 0.498 106 H N -0.766 118.232 119.070 -0.121 0.000 2.551 106 H HA 0.300 4.855 4.556 -0.000 0.000 0.266 106 H C 1.912 177.161 175.328 -0.132 0.000 0.964 106 H CA 0.911 56.878 56.048 -0.136 0.000 1.180 106 H CB 0.248 29.949 29.762 -0.100 0.000 1.408 106 H HN 0.508 nan 8.280 nan 0.000 0.563 107 A N 0.909 123.705 122.820 -0.040 0.000 2.345 107 A HA 0.168 4.488 4.320 -0.000 0.000 0.225 107 A C 1.326 178.842 177.584 -0.113 0.000 1.243 107 A CA -0.197 51.803 52.037 -0.062 0.000 0.875 107 A CB 0.173 19.143 19.000 -0.050 0.000 0.929 107 A HN 0.165 nan 8.150 nan 0.000 0.502 108 R N -0.330 120.068 120.500 -0.171 0.000 3.310 108 R HA 0.461 4.801 4.340 -0.000 0.000 0.214 108 R C -0.731 175.400 176.300 -0.282 0.000 1.680 108 R CA -0.922 55.045 56.100 -0.222 0.000 0.927 108 R CB -0.016 30.126 30.300 -0.264 0.000 2.186 108 R HN 0.210 nan 8.270 nan 0.000 0.538 109 E N 1.740 121.683 120.200 -0.429 0.000 2.398 109 E HA -0.048 4.302 4.350 -0.000 0.000 0.263 109 E C 0.636 176.889 176.600 -0.579 0.000 1.046 109 E CA 0.025 56.095 56.400 -0.550 0.000 0.908 109 E CB 0.490 29.620 29.700 -0.949 0.000 0.963 109 E HN 0.326 nan 8.360 nan 0.000 0.431 110 E N 1.651 121.659 120.200 -0.320 0.000 2.130 110 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 110 E C 1.679 178.208 176.600 -0.118 0.000 0.998 110 E CA 1.205 57.513 56.400 -0.152 0.000 0.806 110 E CB -0.229 29.484 29.700 0.022 0.000 0.738 110 E HN 0.669 nan 8.360 nan 0.000 0.459 111 F N -0.115 119.815 119.950 -0.032 0.000 2.546 111 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 111 F C 1.819 177.489 175.800 -0.216 0.000 1.120 111 F CA 0.575 58.562 58.000 -0.023 0.000 1.456 111 F CB -0.456 38.525 39.000 -0.031 0.000 1.088 111 F HN -0.167 nan 8.300 nan 0.000 0.572 112 R N 0.535 120.641 120.500 -0.657 0.000 2.297 112 R HA 0.179 4.519 4.340 -0.000 0.000 0.197 112 R C 1.453 177.462 176.300 -0.485 0.000 0.943 112 R CA 0.102 55.673 56.100 -0.881 0.000 1.038 112 R CB -0.140 29.651 30.300 -0.847 0.000 0.957 112 R HN 0.345 nan 8.270 nan 0.000 0.484 113 R N 0.159 120.400 120.500 -0.432 0.000 2.317 113 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 113 R C -0.009 175.971 176.300 -0.533 0.000 0.914 113 R CA 0.369 56.177 56.100 -0.487 0.000 1.060 113 R CB 0.396 30.401 30.300 -0.492 0.000 1.015 113 R HN 0.278 nan 8.270 nan 0.000 0.498 114 H N -0.442 118.640 119.070 0.020 0.000 2.551 114 H HA 0.113 4.669 4.556 -0.000 0.000 0.238 114 H C -0.250 175.065 175.328 -0.023 0.000 1.345 114 H CA -0.395 55.650 56.048 -0.005 0.000 1.105 114 H CB 0.598 30.326 29.762 -0.056 0.000 1.805 114 H HN -0.052 nan 8.280 nan 0.000 0.553 115 S N 0.502 116.279 115.700 0.128 0.000 2.573 115 S HA -0.105 4.365 4.470 -0.000 0.000 0.297 115 S C 1.028 175.654 174.600 0.043 0.000 1.280 115 S CA -0.094 58.180 58.200 0.123 0.000 1.061 115 S CB 0.277 63.562 63.200 0.141 0.000 0.812 115 S HN 0.363 nan 8.310 nan 0.000 0.500 116 Y N 3.536 123.894 120.300 0.097 0.000 2.457 116 Y HA 0.113 4.663 4.550 0.000 0.000 0.292 116 Y C 1.705 177.635 175.900 0.050 0.000 1.125 116 Y CA 0.915 59.058 58.100 0.071 0.000 1.254 116 Y CB -0.006 38.487 38.460 0.056 0.000 1.012 116 Y HN 0.599 nan 8.280 nan 0.000 0.555 117 L N -2.258 119.074 121.223 0.181 0.000 2.298 117 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 117 L C 2.316 179.228 176.870 0.069 0.000 1.084 117 L CA 0.462 55.367 54.840 0.107 0.000 0.816 117 L CB -0.541 41.559 42.059 0.068 0.000 0.967 117 L HN -0.055 nan 8.230 nan 0.000 0.460 118 S N 0.753 116.494 115.700 0.069 0.000 2.372 118 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 118 S C -0.387 174.235 174.600 0.036 0.000 1.044 118 S CA 1.858 60.086 58.200 0.046 0.000 1.050 118 S CB -1.119 62.119 63.200 0.064 0.000 0.901 118 S HN 0.319 nan 8.310 nan 0.000 0.447 119 P HA 0.027 nan 4.420 nan 0.000 0.221 119 P C 1.105 178.428 177.300 0.038 0.000 1.150 119 P CA 0.745 63.870 63.100 0.042 0.000 0.800 119 P CB -0.168 31.564 31.700 0.054 0.000 0.787 120 I N -5.291 115.306 120.570 0.044 0.000 3.956 120 I HA 0.361 4.531 4.170 -0.000 0.000 0.333 120 I C 0.867 176.998 176.117 0.023 0.000 1.302 120 I CA -0.780 60.542 61.300 0.038 0.000 1.122 120 I CB -0.865 37.164 38.000 0.049 0.000 1.013 120 I HN -0.267 nan 8.210 nan 0.000 0.405 121 A N 0.769 123.595 122.820 0.011 0.000 2.287 121 A HA 0.549 4.869 4.320 -0.000 0.000 0.273 121 A C 1.339 178.908 177.584 -0.025 0.000 1.091 121 A CA 0.157 52.187 52.037 -0.012 0.000 0.817 121 A CB 0.144 19.125 19.000 -0.032 0.000 1.069 121 A HN 0.289 nan 8.150 nan 0.000 0.492 122 T N 0.432 114.961 114.554 -0.042 0.000 2.732 122 T HA 0.276 4.626 4.350 -0.000 0.000 0.261 122 T C 0.984 175.607 174.700 -0.128 0.000 1.040 122 T CA 1.509 63.572 62.100 -0.062 0.000 1.145 122 T CB -0.209 68.632 68.868 -0.046 0.000 0.866 122 T HN 1.150 nan 8.240 nan 0.000 0.427 123 G N -0.306 108.387 108.800 -0.178 0.000 2.695 123 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 123 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 123 G C -2.008 172.789 174.900 -0.171 0.000 1.410 123 G CA -0.578 44.394 45.100 -0.214 0.000 0.844 123 G HN 0.154 nan 8.290 nan 0.000 0.478 124 V N 0.552 120.378 119.914 -0.146 0.000 2.623 124 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 124 V C -0.600 175.427 176.094 -0.111 0.000 1.054 124 V CA -0.506 61.723 62.300 -0.118 0.000 0.882 124 V CB 1.613 33.408 31.823 -0.046 0.000 1.002 124 V HN 0.648 nan 8.190 nan 0.000 0.424 125 I N 4.607 125.093 120.570 -0.139 0.000 2.389 125 I HA 0.636 4.806 4.170 -0.000 0.000 0.288 125 I C -0.831 175.236 176.117 -0.083 0.000 0.999 125 I CA -0.737 60.497 61.300 -0.109 0.000 1.129 125 I CB 2.014 39.933 38.000 -0.135 0.000 1.288 125 I HN 0.304 nan 8.210 nan 0.000 0.444 126 V N 4.680 124.590 119.914 -0.007 0.000 2.709 126 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 126 V C 0.725 176.847 176.094 0.046 0.000 1.062 126 V CA -0.008 62.326 62.300 0.057 0.000 0.901 126 V CB 1.711 33.612 31.823 0.131 0.000 1.003 126 V HN 0.996 nan 8.190 nan 0.000 0.425 127 G N 3.897 112.726 108.800 0.048 0.000 2.162 127 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 127 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 127 G C 0.399 175.312 174.900 0.022 0.000 0.976 127 G CA 0.515 45.634 45.100 0.031 0.000 0.655 127 G HN 0.677 nan 8.290 nan 0.000 0.533 128 L N 0.624 121.858 121.223 0.018 0.000 2.685 128 L HA 0.445 4.785 4.340 -0.000 0.000 0.233 128 L C 1.853 178.743 176.870 0.034 0.000 1.173 128 L CA 0.225 55.075 54.840 0.017 0.000 0.961 128 L CB -0.623 41.438 42.059 0.004 0.000 1.217 128 L HN 0.887 nan 8.230 nan 0.000 0.478 129 G N 0.867 109.699 108.800 0.053 0.000 2.569 129 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.259 129 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.259 129 G C 0.496 175.474 174.900 0.130 0.000 1.263 129 G CA 0.133 45.287 45.100 0.089 0.000 0.928 129 G HN 0.071 nan 8.290 nan 0.000 0.572 130 I N 0.844 121.511 120.570 0.162 0.000 2.361 130 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 130 I C 2.871 179.126 176.117 0.230 0.000 1.133 130 I CA 2.411 63.855 61.300 0.240 0.000 1.413 130 I CB -0.271 37.809 38.000 0.133 0.000 1.073 130 I HN 0.629 nan 8.210 nan 0.000 0.424 131 Q N 0.208 120.082 119.800 0.123 0.000 2.291 131 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 131 Q C 2.282 178.327 176.000 0.074 0.000 0.976 131 Q CA 1.329 57.185 55.803 0.090 0.000 0.875 131 Q CB -0.327 28.444 28.738 0.054 0.000 0.927 131 Q HN 0.620 nan 8.270 nan 0.000 0.450 132 G N -0.143 108.680 108.800 0.039 0.000 2.469 132 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 132 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 132 G C 0.838 175.683 174.900 -0.092 0.000 1.150 132 G CA 1.110 46.172 45.100 -0.064 0.000 0.763 132 G HN 0.433 nan 8.290 nan 0.000 0.561 133 Y N 0.602 120.898 120.300 -0.006 0.000 2.165 133 Y HA -0.063 4.487 4.550 -0.000 0.000 0.286 133 Y C 2.848 178.744 175.900 -0.008 0.000 1.155 133 Y CA 1.113 59.204 58.100 -0.015 0.000 1.164 133 Y CB -0.292 38.154 38.460 -0.024 0.000 0.978 133 Y HN 0.087 nan 8.280 nan 0.000 0.513 134 L N -0.817 120.502 121.223 0.160 0.000 2.093 134 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 134 L C 2.137 179.048 176.870 0.069 0.000 1.085 134 L CA 1.006 55.902 54.840 0.092 0.000 0.755 134 L CB -0.694 41.406 42.059 0.069 0.000 0.904 134 L HN 0.282 nan 8.230 nan 0.000 0.435 135 L N -0.064 121.192 121.223 0.055 0.000 2.093 135 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 135 L C 2.913 179.818 176.870 0.059 0.000 1.085 135 L CA 0.934 55.803 54.840 0.047 0.000 0.755 135 L CB -0.702 41.371 42.059 0.023 0.000 0.904 135 L HN 0.215 nan 8.230 nan 0.000 0.435 136 A N 0.169 123.009 122.820 0.034 0.000 1.933 136 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 136 A C 2.279 179.927 177.584 0.106 0.000 1.175 136 A CA 1.294 53.354 52.037 0.038 0.000 0.628 136 A CB -0.611 18.374 19.000 -0.025 0.000 0.814 136 A HN 0.339 nan 8.150 nan 0.000 0.444 137 L N -1.212 120.066 121.223 0.091 0.000 2.046 137 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 137 L C 2.819 179.743 176.870 0.090 0.000 1.077 137 L CA 1.784 56.674 54.840 0.085 0.000 0.747 137 L CB -0.374 41.723 42.059 0.064 0.000 0.896 137 L HN 0.458 nan 8.230 nan 0.000 0.432 138 R N -0.945 119.611 120.500 0.094 0.000 2.096 138 R HA -0.247 4.093 4.340 -0.000 0.000 0.235 138 R C 2.426 178.799 176.300 0.121 0.000 1.127 138 R CA 1.605 57.758 56.100 0.087 0.000 0.968 138 R CB -0.402 29.945 30.300 0.078 0.000 0.861 138 R HN 0.304 nan 8.270 nan 0.000 0.440 139 Y N 0.957 121.282 120.300 0.042 0.000 2.165 139 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 139 Y C 1.717 177.683 175.900 0.111 0.000 1.155 139 Y CA 1.778 59.914 58.100 0.061 0.000 1.164 139 Y CB -0.190 38.254 38.460 -0.026 0.000 0.978 139 Y HN 0.037 nan 8.280 nan 0.000 0.513 140 L N -0.271 121.014 121.223 0.104 0.000 2.141 140 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 140 L C 2.725 179.589 176.870 -0.009 0.000 1.094 140 L CA 0.931 55.789 54.840 0.031 0.000 0.763 140 L CB -0.824 41.295 42.059 0.100 0.000 0.908 140 L HN 0.344 nan 8.230 nan 0.000 0.437 141 A N -0.356 122.467 122.820 0.005 0.000 2.015 141 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 141 A C 2.174 179.731 177.584 -0.045 0.000 1.163 141 A CA 1.532 53.562 52.037 -0.011 0.000 0.646 141 A CB -0.247 18.755 19.000 0.004 0.000 0.806 141 A HN 0.332 nan 8.150 nan 0.000 0.448 142 E N -1.098 119.065 120.200 -0.062 0.000 2.230 142 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 142 E C 0.226 176.640 176.600 -0.311 0.000 0.987 142 E CA 0.512 56.826 56.400 -0.142 0.000 0.841 142 E CB 0.023 29.667 29.700 -0.094 0.000 0.783 142 E HN 0.781 nan 8.360 nan 0.000 0.481 143 H N 0.000 118.892 119.070 -0.297 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.882 56.048 -0.276 0.000 1.023 143 H CB 0.000 29.465 29.762 -0.495 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496