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 1i21_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPDGFYIRR XEEGDLEQVT ETLKVLTTVG TITPESFCKL IKYWNEATVW DATA SEQUENCE NDNXDKKIXQ YNPXVIVDKR TETVAATGNI IIERKIIHEL GLCGHIEDIA DATA SEQUENCE VNSKYQGQGL GKLLIDQLVT IGFDYGCYKI ILDCDEKNVK FYEKCGFSNA DATA SEQUENCE GVEXQIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.674 174.600 0.122 0.000 1.055 2 S CA 0.000 58.280 58.200 0.134 0.000 1.107 2 S CB 0.000 63.245 63.200 0.075 0.000 0.593 3 L N 3.383 124.703 121.223 0.162 0.000 2.397 3 L HA 0.666 5.007 4.340 0.000 0.000 0.266 3 L C -1.971 174.989 176.870 0.149 0.000 1.040 3 L CA -2.551 52.372 54.840 0.137 0.000 0.800 3 L CB 0.839 42.983 42.059 0.142 0.000 1.324 3 L HN 0.451 nan 8.230 nan 0.000 0.469 4 P HA 0.162 nan 4.420 nan 0.000 0.274 4 P C -0.998 176.432 177.300 0.217 0.000 1.246 4 P CA -0.121 63.061 63.100 0.136 0.000 0.795 4 P CB 0.332 32.092 31.700 0.100 0.000 1.006 5 D N 0.182 120.674 120.400 0.153 0.000 2.837 5 D HA -0.159 4.481 4.640 0.000 0.000 0.230 5 D C 0.917 177.221 176.300 0.006 0.000 1.152 5 D CA 1.947 56.029 54.000 0.137 0.000 0.736 5 D CB -1.790 39.156 40.800 0.243 0.000 1.084 5 D HN 0.848 nan 8.370 nan 0.000 0.429 6 G N -1.319 107.471 108.800 -0.016 0.000 2.137 6 G HA2 -0.296 3.664 3.960 0.000 0.000 0.237 6 G HA3 -0.296 3.664 3.960 0.000 0.000 0.237 6 G C 0.070 174.792 174.900 -0.297 0.000 1.002 6 G CA 0.168 45.178 45.100 -0.150 0.000 0.702 6 G HN 0.424 nan 8.290 nan 0.000 0.515 7 F N -0.388 119.600 119.950 0.063 0.000 2.523 7 F HA 0.805 5.332 4.527 0.001 0.000 0.329 7 F C 0.357 176.214 175.800 0.095 0.000 1.061 7 F CA -0.965 57.042 58.000 0.013 0.000 0.967 7 F CB 1.644 40.609 39.000 -0.057 0.000 1.218 7 F HN 0.302 nan 8.300 nan 0.000 0.480 8 Y N 0.552 120.957 120.300 0.174 0.000 2.597 8 Y HA 0.750 5.300 4.550 0.001 0.000 0.340 8 Y C -1.922 174.023 175.900 0.075 0.000 1.097 8 Y CA -1.796 56.360 58.100 0.094 0.000 1.037 8 Y CB 1.263 39.753 38.460 0.050 0.000 1.305 8 Y HN 0.612 nan 8.280 nan 0.000 0.463 9 I N 4.120 124.770 120.570 0.133 0.000 2.509 9 I HA 0.719 4.889 4.170 0.000 0.000 0.293 9 I C -1.087 175.122 176.117 0.153 0.000 1.020 9 I CA -0.913 60.405 61.300 0.031 0.000 1.088 9 I CB 1.410 39.421 38.000 0.020 0.000 1.267 9 I HN 1.033 nan 8.210 nan 0.000 0.430 10 R N 5.358 125.920 120.500 0.103 0.000 2.766 10 R HA 0.589 4.929 4.340 0.000 0.000 0.270 10 R C -1.084 175.272 176.300 0.094 0.000 1.035 10 R CA -1.104 55.085 56.100 0.147 0.000 0.911 10 R CB 1.205 31.665 30.300 0.268 0.000 1.243 10 R HN 0.500 nan 8.270 nan 0.000 0.460 14 E N 0.505 120.821 120.200 0.194 0.000 2.130 14 E HA -0.207 4.144 4.350 0.000 0.000 0.196 14 E C 1.612 178.418 176.600 0.342 0.000 0.998 14 E CA 1.307 57.891 56.400 0.307 0.000 0.806 14 E CB -0.104 29.692 29.700 0.158 0.000 0.738 14 E HN 0.636 nan 8.360 nan 0.000 0.459 15 G N 1.393 110.307 108.800 0.190 0.000 2.559 15 G HA2 -0.194 3.767 3.960 0.000 0.000 0.216 15 G HA3 -0.194 3.767 3.960 0.000 0.000 0.216 15 G C 0.918 175.862 174.900 0.073 0.000 1.126 15 G CA 0.393 45.558 45.100 0.108 0.000 0.778 15 G HN 0.108 nan 8.290 nan 0.000 0.543 16 D N 0.073 120.555 120.400 0.137 0.000 2.363 16 D HA -0.015 4.626 4.640 0.000 0.000 0.226 16 D C 2.280 178.492 176.300 -0.146 0.000 1.020 16 D CA -0.185 53.852 54.000 0.061 0.000 0.892 16 D CB 0.264 41.161 40.800 0.162 0.000 0.900 16 D HN 0.233 nan 8.370 nan 0.000 0.531 17 L N 1.992 122.950 121.223 -0.442 0.000 1.991 17 L HA -0.325 4.015 4.340 0.000 0.000 0.221 17 L C 1.845 178.455 176.870 -0.432 0.000 1.079 17 L CA 2.154 56.457 54.840 -0.894 0.000 0.778 17 L CB -0.638 40.897 42.059 -0.873 0.000 0.893 17 L HN -0.105 nan 8.230 nan 0.000 0.437 18 E N -0.372 119.684 120.200 -0.239 0.000 2.038 18 E HA -0.256 4.095 4.350 0.000 0.000 0.195 18 E C 2.107 178.651 176.600 -0.094 0.000 1.000 18 E CA 1.919 58.235 56.400 -0.139 0.000 0.803 18 E CB -0.910 28.740 29.700 -0.083 0.000 0.750 18 E HN 0.696 nan 8.360 nan 0.000 0.448 19 Q N 0.305 120.066 119.800 -0.065 0.000 2.124 19 Q HA -0.050 4.291 4.340 0.000 0.000 0.202 19 Q C 2.303 178.293 176.000 -0.017 0.000 0.977 19 Q CA 1.410 57.200 55.803 -0.022 0.000 0.850 19 Q CB -0.055 28.684 28.738 0.003 0.000 0.901 19 Q HN 0.174 nan 8.270 nan 0.000 0.429 20 V N 0.953 120.846 119.914 -0.035 0.000 2.488 20 V HA -0.199 3.922 4.120 0.000 0.000 0.246 20 V C 2.592 178.682 176.094 -0.006 0.000 1.046 20 V CA 2.034 64.338 62.300 0.007 0.000 1.053 20 V CB -0.789 31.074 31.823 0.067 0.000 0.679 20 V HN 0.585 nan 8.190 nan 0.000 0.458 21 T N -1.724 112.791 114.554 -0.066 0.000 2.788 21 T HA -0.253 4.097 4.350 0.000 0.000 0.268 21 T C 1.753 176.440 174.700 -0.021 0.000 1.044 21 T CA 1.706 63.778 62.100 -0.047 0.000 1.139 21 T CB -0.314 68.499 68.868 -0.092 0.000 0.867 21 T HN 0.586 nan 8.240 nan 0.000 0.454 22 E N 1.248 121.434 120.200 -0.025 0.000 2.051 22 E HA -0.200 4.150 4.350 0.000 0.000 0.192 22 E C 2.440 179.045 176.600 0.009 0.000 0.991 22 E CA 1.882 58.278 56.400 -0.007 0.000 0.799 22 E CB -0.361 29.337 29.700 -0.004 0.000 0.748 22 E HN 0.755 nan 8.360 nan 0.000 0.449 23 T N -0.948 113.616 114.554 0.018 0.000 2.951 23 T HA -0.031 4.319 4.350 0.000 0.000 0.268 23 T C 2.047 176.761 174.700 0.023 0.000 1.073 23 T CA 0.538 62.654 62.100 0.027 0.000 1.134 23 T CB -0.237 68.650 68.868 0.033 0.000 0.884 23 T HN 0.149 nan 8.240 nan 0.000 0.479 24 L N 0.134 121.374 121.223 0.027 0.000 2.291 24 L HA 0.101 4.441 4.340 0.000 0.000 0.214 24 L C 2.820 179.705 176.870 0.024 0.000 1.120 24 L CA 0.903 55.764 54.840 0.035 0.000 0.799 24 L CB -0.305 41.787 42.059 0.055 0.000 0.925 24 L HN 0.260 nan 8.230 nan 0.000 0.446 25 K N -0.424 119.985 120.400 0.015 0.000 2.280 25 K HA -0.109 4.212 4.320 0.000 0.000 0.202 25 K C 1.997 178.601 176.600 0.006 0.000 1.047 25 K CA 0.865 57.157 56.287 0.009 0.000 0.942 25 K CB -0.140 32.362 32.500 0.003 0.000 0.739 25 K HN 0.176 nan 8.250 nan 0.000 0.457 26 V N 1.635 121.553 119.914 0.006 0.000 2.392 26 V HA -0.246 3.874 4.120 0.000 0.000 0.249 26 V C 2.144 178.235 176.094 -0.004 0.000 1.059 26 V CA 1.427 63.726 62.300 -0.001 0.000 1.051 26 V CB -0.351 31.471 31.823 -0.001 0.000 0.658 26 V HN 0.235 nan 8.190 nan 0.000 0.455 27 L N -1.374 119.851 121.223 0.004 0.000 2.034 27 L HA 0.129 4.470 4.340 0.000 0.000 0.203 27 L C 1.356 178.230 176.870 0.007 0.000 1.074 27 L CA 2.581 57.424 54.840 0.005 0.000 0.748 27 L CB 0.183 42.252 42.059 0.016 0.000 0.905 27 L HN 0.508 nan 8.230 nan 0.000 0.439 28 T N -3.641 110.921 114.554 0.013 0.000 2.651 28 T HA 0.152 4.502 4.350 0.000 0.000 0.279 28 T C -0.881 173.827 174.700 0.014 0.000 1.447 28 T CA 0.134 62.241 62.100 0.013 0.000 1.056 28 T CB 0.205 69.083 68.868 0.017 0.000 1.904 28 T HN 0.184 nan 8.240 nan 0.000 0.437 29 T N 1.659 116.222 114.554 0.015 0.000 2.779 29 T HA 0.486 4.836 4.350 0.000 0.000 0.296 29 T C 1.005 175.717 174.700 0.019 0.000 0.938 29 T CA 0.109 62.217 62.100 0.013 0.000 1.119 29 T CB 0.303 69.177 68.868 0.012 0.000 0.891 29 T HN 0.369 nan 8.240 nan 0.000 0.526 30 V N 4.769 124.692 119.914 0.015 0.000 2.581 30 V HA 0.424 4.545 4.120 0.000 0.000 0.240 30 V C 1.817 177.918 176.094 0.011 0.000 1.054 30 V CA 0.911 63.221 62.300 0.018 0.000 1.076 30 V CB -1.274 30.555 31.823 0.010 0.000 0.748 30 V HN 1.400 nan 8.190 nan 0.000 0.474 31 G N 0.544 109.345 108.800 0.003 0.000 2.741 31 G HA2 -0.211 3.750 3.960 0.000 0.000 0.222 31 G HA3 -0.211 3.750 3.960 0.000 0.000 0.222 31 G C -0.157 174.738 174.900 -0.008 0.000 1.364 31 G CA -0.302 44.797 45.100 -0.001 0.000 0.866 31 G HN 0.337 nan 8.290 nan 0.000 0.555 32 T N 0.635 115.184 114.554 -0.008 0.000 2.851 32 T HA 0.557 4.907 4.350 0.000 0.000 0.298 32 T C 0.487 175.181 174.700 -0.011 0.000 0.977 32 T CA 0.509 62.601 62.100 -0.013 0.000 1.126 32 T CB 0.414 69.276 68.868 -0.011 0.000 0.916 32 T HN 0.660 nan 8.240 nan 0.000 0.529 33 I N 3.117 123.676 120.570 -0.019 0.000 2.529 33 I HA 0.204 4.374 4.170 0.000 0.000 0.284 33 I C 0.626 176.736 176.117 -0.013 0.000 1.088 33 I CA -0.938 60.357 61.300 -0.007 0.000 1.062 33 I CB 1.969 39.967 38.000 -0.002 0.000 1.218 33 I HN 0.641 nan 8.210 nan 0.000 0.442 34 T N 2.948 117.504 114.554 0.004 0.000 2.919 34 T HA 0.247 4.597 4.350 0.000 0.000 0.302 34 T C -1.441 173.278 174.700 0.032 0.000 1.031 34 T CA -1.398 60.705 62.100 0.005 0.000 1.127 34 T CB 1.110 69.980 68.868 0.003 0.000 0.952 34 T HN 0.345 nan 8.240 nan 0.000 0.540 35 P HA -0.136 nan 4.420 nan 0.000 0.218 35 P C 1.114 178.467 177.300 0.088 0.000 1.146 35 P CA 1.233 64.367 63.100 0.057 0.000 0.813 35 P CB 0.220 31.934 31.700 0.024 0.000 0.778 36 E N -0.423 119.805 120.200 0.047 0.000 2.076 36 E HA -0.065 4.285 4.350 0.000 0.000 0.190 36 E C 2.271 178.880 176.600 0.015 0.000 0.979 36 E CA 0.908 57.324 56.400 0.027 0.000 0.807 36 E CB -0.210 29.495 29.700 0.008 0.000 0.761 36 E HN 0.185 nan 8.360 nan 0.000 0.454 37 S N 0.941 116.653 115.700 0.020 0.000 2.359 37 S HA -0.204 4.266 4.470 0.000 0.000 0.222 37 S C 1.679 176.268 174.600 -0.018 0.000 1.038 37 S CA 1.145 59.340 58.200 -0.008 0.000 1.051 37 S CB -0.480 62.724 63.200 0.006 0.000 0.944 37 S HN 0.245 nan 8.310 nan 0.000 0.433 38 F N 1.829 121.712 119.950 -0.110 0.000 2.091 38 F HA -0.251 4.276 4.527 0.000 0.000 0.299 38 F C 2.548 178.267 175.800 -0.136 0.000 1.103 38 F CA 0.894 58.810 58.000 -0.139 0.000 1.228 38 F CB -0.761 38.181 39.000 -0.098 0.000 0.984 38 F HN 0.226 nan 8.300 nan 0.000 0.477 39 C N 0.576 119.850 119.300 -0.044 0.000 2.425 39 C HA -0.154 4.306 4.460 0.000 0.000 0.277 39 C C 2.696 177.593 174.990 -0.155 0.000 1.280 39 C CA 0.978 59.938 59.018 -0.095 0.000 1.744 39 C CB -1.050 26.687 27.740 -0.005 0.000 1.989 39 C HN 0.402 nan 8.230 nan 0.000 0.491 40 K N 0.566 120.883 120.400 -0.138 0.000 2.062 40 K HA -0.092 4.228 4.320 0.000 0.000 0.205 40 K C 1.941 178.414 176.600 -0.212 0.000 1.051 40 K CA 0.868 57.076 56.287 -0.131 0.000 0.941 40 K CB -0.559 31.878 32.500 -0.104 0.000 0.719 40 K HN 0.385 nan 8.250 nan 0.000 0.440 41 L N 1.839 122.851 121.223 -0.352 0.000 2.012 41 L HA -0.162 4.178 4.340 0.000 0.000 0.210 41 L C 2.070 178.521 176.870 -0.698 0.000 1.073 41 L CA 1.535 56.025 54.840 -0.584 0.000 0.748 41 L CB -0.399 41.194 42.059 -0.778 0.000 0.891 41 L HN 0.067 nan 8.230 nan 0.000 0.431 42 I N -0.052 120.115 120.570 -0.671 0.000 2.286 42 I HA -0.287 3.884 4.170 0.000 0.000 0.248 42 I C 2.534 178.554 176.117 -0.162 0.000 1.115 42 I CA 1.378 62.410 61.300 -0.447 0.000 1.392 42 I CB -1.078 36.679 38.000 -0.406 0.000 1.065 42 I HN 0.471 nan 8.210 nan 0.000 0.418 43 K N -0.076 120.248 120.400 -0.127 0.000 2.097 43 K HA -0.239 4.081 4.320 0.000 0.000 0.205 43 K C 2.330 178.958 176.600 0.046 0.000 1.050 43 K CA 1.273 57.545 56.287 -0.024 0.000 0.938 43 K CB -0.199 32.290 32.500 -0.017 0.000 0.718 43 K HN 0.208 nan 8.250 nan 0.000 0.442 44 Y N 0.041 120.273 120.300 -0.114 0.000 2.163 44 Y HA -0.217 4.334 4.550 0.000 0.000 0.288 44 Y C 1.666 177.621 175.900 0.091 0.000 1.136 44 Y CA 1.395 59.466 58.100 -0.049 0.000 1.147 44 Y CB -0.539 37.835 38.460 -0.143 0.000 0.987 44 Y HN 0.096 nan 8.280 nan 0.000 0.509 45 W N 0.976 122.058 121.300 -0.363 0.000 2.392 45 W HA -0.140 4.520 4.660 0.000 0.000 0.279 45 W C 1.518 177.917 176.519 -0.200 0.000 1.225 45 W CA 1.260 58.348 57.345 -0.427 0.000 1.233 45 W CB -1.010 28.249 29.460 -0.336 0.000 1.122 45 W HN 0.219 nan 8.180 nan 0.000 0.561 46 N N -0.599 118.155 118.700 0.091 0.000 2.336 46 N HA -0.031 4.710 4.740 0.000 0.000 0.189 46 N C 1.271 176.804 175.510 0.038 0.000 1.113 46 N CA 0.605 53.692 53.050 0.062 0.000 0.858 46 N CB 0.082 38.605 38.487 0.060 0.000 0.970 46 N HN 0.346 nan 8.380 nan 0.000 0.471 47 E N 0.165 120.380 120.200 0.025 0.000 2.290 47 E HA 0.249 4.599 4.350 0.000 0.000 0.199 47 E C 0.261 176.874 176.600 0.022 0.000 0.912 47 E CA -0.149 56.273 56.400 0.037 0.000 0.924 47 E CB 0.387 30.129 29.700 0.071 0.000 0.901 47 E HN 0.123 nan 8.360 nan 0.000 0.487 48 A N 2.108 124.903 122.820 -0.042 0.000 2.545 48 A HA 0.142 4.463 4.320 0.000 0.000 0.253 48 A C 0.015 177.590 177.584 -0.014 0.000 1.074 48 A CA 0.629 52.643 52.037 -0.038 0.000 0.760 48 A CB 0.008 18.883 19.000 -0.209 0.000 1.005 48 A HN -0.014 nan 8.150 nan 0.000 0.506 49 T N 1.982 116.543 114.554 0.012 0.000 2.908 49 T HA 0.507 4.857 4.350 0.000 0.000 0.290 49 T C -0.400 174.298 174.700 -0.002 0.000 1.034 49 T CA -0.456 61.637 62.100 -0.012 0.000 1.010 49 T CB 1.623 70.498 68.868 0.011 0.000 1.068 49 T HN 0.410 nan 8.240 nan 0.000 0.481 50 V N 2.495 122.376 119.914 -0.055 0.000 2.370 50 V HA 0.268 4.389 4.120 0.000 0.000 0.279 50 V C -0.262 175.849 176.094 0.027 0.000 1.029 50 V CA -1.116 61.171 62.300 -0.020 0.000 0.870 50 V CB 0.817 32.570 31.823 -0.117 0.000 0.984 50 V HN 0.921 nan 8.190 nan 0.000 0.451 51 W N 6.528 127.802 121.300 -0.043 0.000 2.385 51 W HA 0.081 4.741 4.660 0.000 0.000 0.336 51 W C 0.357 176.859 176.519 -0.028 0.000 1.351 51 W CA 0.678 58.008 57.345 -0.025 0.000 1.295 51 W CB 0.216 29.670 29.460 -0.010 0.000 1.239 51 W HN 0.737 nan 8.180 nan 0.000 0.565 52 N N 2.901 121.126 118.700 -0.792 0.000 3.100 52 N HA 0.290 5.031 4.740 0.000 0.000 0.309 52 N C 0.089 174.860 175.510 -1.232 0.000 1.404 52 N CA 0.354 52.900 53.050 -0.841 0.000 0.727 52 N CB 0.748 39.001 38.487 -0.390 0.000 1.627 52 N HN 0.534 nan 8.380 nan 0.000 0.464 53 D N -1.794 118.252 120.400 -0.589 0.000 2.900 53 D HA 0.081 4.722 4.640 0.000 0.000 0.175 53 D C -0.568 175.643 176.300 -0.148 0.000 1.476 53 D CA -0.049 53.746 54.000 -0.341 0.000 1.488 53 D CB -0.103 40.553 40.800 -0.240 0.000 1.426 53 D HN 0.573 nan 8.370 nan 0.000 0.295 57 K N 1.051 121.444 120.400 -0.012 0.000 2.185 57 K HA 0.379 4.700 4.320 0.000 0.000 0.269 57 K C 0.192 176.794 176.600 0.003 0.000 0.987 57 K CA -0.544 55.752 56.287 0.015 0.000 0.865 57 K CB 2.353 34.878 32.500 0.042 0.000 1.090 57 K HN -0.107 nan 8.250 nan 0.000 0.450 58 K N 4.067 124.483 120.400 0.027 0.000 2.285 58 K HA 0.302 4.622 4.320 0.000 0.000 0.286 58 K C -0.085 176.511 176.600 -0.006 0.000 1.072 58 K CA -0.228 56.061 56.287 0.004 0.000 0.913 58 K CB 0.402 32.916 32.500 0.023 0.000 1.067 58 K HN 0.495 nan 8.250 nan 0.000 0.479 62 Y N 1.360 121.480 120.300 -0.300 0.000 2.330 62 Y HA 0.484 5.034 4.550 0.000 0.000 0.336 62 Y C -0.686 175.017 175.900 -0.328 0.000 1.036 62 Y CA -0.441 57.380 58.100 -0.464 0.000 1.125 62 Y CB 1.429 39.323 38.460 -0.943 0.000 1.194 62 Y HN 0.128 nan 8.280 nan 0.000 0.469 63 N N 3.857 122.465 118.700 -0.152 0.000 2.765 63 N HA 0.261 5.001 4.740 0.000 0.000 0.277 63 N C -3.000 172.442 175.510 -0.113 0.000 1.750 63 N CA -1.341 51.667 53.050 -0.070 0.000 0.827 63 N CB 0.934 39.431 38.487 0.015 0.000 1.200 63 N HN 0.289 nan 8.380 nan 0.000 0.494 67 I N 4.042 124.531 120.570 -0.134 0.000 2.371 67 I HA 0.531 4.701 4.170 0.000 0.000 0.290 67 I C -0.202 175.768 176.117 -0.245 0.000 1.028 67 I CA -0.717 60.469 61.300 -0.190 0.000 1.345 67 I CB 1.749 39.631 38.000 -0.197 0.000 1.407 67 I HN 0.585 nan 8.210 nan 0.000 0.501 68 V N 5.164 124.838 119.914 -0.399 0.000 2.435 68 V HA 0.201 4.321 4.120 0.000 0.000 0.290 68 V C 0.044 176.018 176.094 -0.200 0.000 1.030 68 V CA -0.824 61.222 62.300 -0.424 0.000 0.881 68 V CB 1.782 33.069 31.823 -0.894 0.000 0.983 68 V HN 0.604 nan 8.190 nan 0.000 0.445 69 D N 3.355 123.694 120.400 -0.102 0.000 2.338 69 D HA 0.079 4.719 4.640 0.000 0.000 0.255 69 D C 0.924 177.162 176.300 -0.103 0.000 1.237 69 D CA -0.123 53.755 54.000 -0.203 0.000 0.883 69 D CB 1.478 42.246 40.800 -0.054 0.000 1.087 69 D HN 0.600 nan 8.370 nan 0.000 0.485 70 K N 4.024 124.373 120.400 -0.086 0.000 2.147 70 K HA -0.103 4.217 4.320 0.000 0.000 0.205 70 K C 1.775 178.384 176.600 0.014 0.000 1.049 70 K CA 1.116 57.458 56.287 0.093 0.000 0.936 70 K CB 0.157 32.719 32.500 0.103 0.000 0.722 70 K HN 0.332 nan 8.250 nan 0.000 0.446 71 R N -0.782 119.679 120.500 -0.065 0.000 2.103 71 R HA -0.093 4.247 4.340 0.000 0.000 0.242 71 R C 1.135 177.439 176.300 0.007 0.000 1.142 71 R CA 1.886 57.966 56.100 -0.034 0.000 0.960 71 R CB -0.294 29.974 30.300 -0.054 0.000 0.858 71 R HN 0.462 nan 8.270 nan 0.000 0.439 72 T N -3.193 111.377 114.554 0.027 0.000 3.275 72 T HA 0.165 4.515 4.350 0.000 0.000 0.298 72 T C -0.224 174.511 174.700 0.060 0.000 0.988 72 T CA -0.478 61.649 62.100 0.045 0.000 0.936 72 T CB 0.651 69.553 68.868 0.056 0.000 1.159 72 T HN -0.033 nan 8.240 nan 0.000 0.519 73 E N 1.792 122.034 120.200 0.070 0.000 2.440 73 E HA -0.160 4.190 4.350 0.000 0.000 0.246 73 E C 0.234 176.870 176.600 0.059 0.000 1.165 73 E CA 1.453 57.906 56.400 0.088 0.000 0.726 73 E CB -2.074 27.684 29.700 0.097 0.000 1.271 73 E HN 0.955 nan 8.360 nan 0.000 0.397 74 T N -3.441 111.147 114.554 0.056 0.000 2.902 74 T HA 0.546 4.896 4.350 0.000 0.000 0.283 74 T C 0.359 175.060 174.700 0.001 0.000 1.009 74 T CA -0.732 61.408 62.100 0.067 0.000 1.051 74 T CB 2.034 70.994 68.868 0.152 0.000 0.999 74 T HN -0.076 nan 8.240 nan 0.000 0.474 75 V N 3.692 123.604 119.914 -0.002 0.000 2.470 75 V HA 0.444 4.564 4.120 0.000 0.000 0.276 75 V C 1.378 177.406 176.094 -0.109 0.000 1.040 75 V CA 0.379 62.642 62.300 -0.062 0.000 1.008 75 V CB 0.142 31.953 31.823 -0.019 0.000 0.990 75 V HN 1.182 nan 8.190 nan 0.000 0.477 76 A N 4.485 127.129 122.820 -0.293 0.000 1.997 76 A HA 0.742 5.062 4.320 0.000 0.000 0.212 76 A C 0.954 178.406 177.584 -0.220 0.000 1.178 76 A CA 0.902 52.624 52.037 -0.523 0.000 0.698 76 A CB 0.191 18.641 19.000 -0.916 0.000 0.842 76 A HN 1.220 nan 8.150 nan 0.000 0.458 77 A N -2.514 120.207 122.820 -0.165 0.000 2.601 77 A HA 0.642 4.962 4.320 0.000 0.000 0.291 77 A C -0.614 176.936 177.584 -0.056 0.000 1.075 77 A CA 0.253 52.234 52.037 -0.094 0.000 0.671 77 A CB 0.548 19.477 19.000 -0.118 0.000 1.277 77 A HN 0.436 nan 8.150 nan 0.000 0.417 78 T N -0.893 113.650 114.554 -0.018 0.000 2.923 78 T HA 0.773 5.123 4.350 0.000 0.000 0.311 78 T C -0.377 174.334 174.700 0.020 0.000 1.183 78 T CA 0.321 62.428 62.100 0.013 0.000 1.020 78 T CB 1.687 70.587 68.868 0.053 0.000 1.165 78 T HN 2.230 nan 8.240 nan 0.000 0.482 79 G N 2.393 111.205 108.800 0.021 0.000 2.646 79 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 79 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 79 G C -1.989 172.907 174.900 -0.007 0.000 1.445 79 G CA -0.561 44.548 45.100 0.015 0.000 0.814 79 G HN 0.721 nan 8.290 nan 0.000 0.495 80 N N -0.574 118.110 118.700 -0.026 0.000 2.242 80 N HA 0.638 5.378 4.740 0.000 0.000 0.292 80 N C -1.646 173.821 175.510 -0.072 0.000 1.125 80 N CA -0.675 52.327 53.050 -0.080 0.000 0.783 80 N CB 2.340 40.749 38.487 -0.130 0.000 1.558 80 N HN 0.649 nan 8.380 nan 0.000 0.472 81 I N 2.548 123.065 120.570 -0.088 0.000 2.468 81 I HA 0.456 4.626 4.170 0.000 0.000 0.285 81 I C -1.309 174.744 176.117 -0.105 0.000 1.039 81 I CA -0.744 60.515 61.300 -0.069 0.000 1.074 81 I CB 0.874 38.841 38.000 -0.055 0.000 1.228 81 I HN 0.386 nan 8.210 nan 0.000 0.436 82 I N 8.427 128.927 120.570 -0.117 0.000 2.385 82 I HA 0.336 4.506 4.170 0.000 0.000 0.294 82 I C -0.137 175.914 176.117 -0.109 0.000 0.988 82 I CA -0.457 60.700 61.300 -0.238 0.000 1.265 82 I CB 1.301 39.114 38.000 -0.313 0.000 1.388 82 I HN 0.318 nan 8.210 nan 0.000 0.480 83 I N 5.691 126.155 120.570 -0.177 0.000 2.321 83 I HA 0.332 4.502 4.170 0.000 0.000 0.291 83 I C 0.242 176.313 176.117 -0.075 0.000 0.998 83 I CA -0.455 60.783 61.300 -0.103 0.000 1.227 83 I CB 0.788 38.678 38.000 -0.185 0.000 1.368 83 I HN 0.628 nan 8.210 nan 0.000 0.466 84 E N 7.010 127.232 120.200 0.037 0.000 2.195 84 E HA 0.453 4.803 4.350 0.000 0.000 0.271 84 E C -0.946 175.703 176.600 0.082 0.000 0.923 84 E CA -0.852 55.585 56.400 0.062 0.000 0.790 84 E CB 2.216 32.016 29.700 0.167 0.000 1.155 84 E HN 0.533 nan 8.360 nan 0.000 0.402 85 R N 3.596 124.152 120.500 0.093 0.000 2.387 85 R HA 0.343 4.683 4.340 0.000 0.000 0.314 85 R C -0.529 175.862 176.300 0.150 0.000 0.958 85 R CA -0.442 55.740 56.100 0.137 0.000 0.846 85 R CB 1.004 31.410 30.300 0.177 0.000 1.147 85 R HN 0.496 nan 8.270 nan 0.000 0.447 86 K N 3.236 123.742 120.400 0.177 0.000 2.450 86 K HA 0.388 4.709 4.320 0.000 0.000 0.248 86 K C 0.731 177.414 176.600 0.138 0.000 1.056 86 K CA -0.827 55.556 56.287 0.160 0.000 0.974 86 K CB 1.047 33.668 32.500 0.202 0.000 1.334 86 K HN 0.437 nan 8.250 nan 0.000 0.516 87 I N 0.901 121.533 120.570 0.104 0.000 3.172 87 I HA 0.040 4.210 4.170 0.000 0.000 0.278 87 I C 1.115 177.262 176.117 0.049 0.000 1.174 87 I CA 0.043 61.386 61.300 0.073 0.000 1.445 87 I CB 0.325 38.352 38.000 0.044 0.000 1.175 87 I HN 0.512 nan 8.210 nan 0.000 0.447 88 I N -0.807 119.790 120.570 0.046 0.000 3.112 88 I HA -0.022 4.148 4.170 0.000 0.000 0.284 88 I C 0.335 176.433 176.117 -0.033 0.000 1.227 88 I CA -0.045 61.236 61.300 -0.032 0.000 1.369 88 I CB 0.006 37.993 38.000 -0.022 0.000 1.376 88 I HN 0.329 nan 8.210 nan 0.000 0.608 89 H N 1.747 120.698 119.070 -0.199 0.000 2.692 89 H HA -0.136 4.420 4.556 0.000 0.000 0.316 89 H C -0.288 174.945 175.328 -0.158 0.000 1.176 89 H CA 0.988 56.856 56.048 -0.301 0.000 1.142 89 H CB -1.473 27.827 29.762 -0.769 0.000 1.475 89 H HN 0.879 nan 8.280 nan 0.000 0.423 90 E N -0.751 119.433 120.200 -0.028 0.000 2.271 90 E HA -0.236 4.115 4.350 0.000 0.000 0.223 90 E C 0.426 177.061 176.600 0.059 0.000 1.223 90 E CA 0.694 57.102 56.400 0.013 0.000 0.704 90 E CB -1.353 28.352 29.700 0.009 0.000 1.194 90 E HN 0.649 nan 8.360 nan 0.000 0.375 91 L N -2.072 119.201 121.223 0.083 0.000 3.601 91 L HA -0.245 4.095 4.340 0.000 0.000 0.469 91 L C 1.044 177.998 176.870 0.140 0.000 1.294 91 L CA 0.810 55.734 54.840 0.139 0.000 0.829 91 L CB -1.981 40.197 42.059 0.198 0.000 1.628 91 L HN 0.484 nan 8.230 nan 0.000 0.868 92 G N 0.330 109.217 108.800 0.145 0.000 2.634 92 G HA2 0.525 4.486 3.960 0.000 0.000 0.255 92 G HA3 0.525 4.486 3.960 0.000 0.000 0.255 92 G C -0.172 174.899 174.900 0.284 0.000 1.205 92 G CA -0.602 44.626 45.100 0.213 0.000 0.884 92 G HN 0.186 nan 8.290 nan 0.000 0.549 93 L N -0.278 121.132 121.223 0.312 0.000 2.322 93 L HA 0.430 4.770 4.340 0.000 0.000 0.281 93 L C -0.356 176.537 176.870 0.038 0.000 1.014 93 L CA -0.755 54.182 54.840 0.163 0.000 0.815 93 L CB 1.901 44.014 42.059 0.090 0.000 1.247 93 L HN 0.511 nan 8.230 nan 0.000 0.421 94 C N 2.789 122.063 119.300 -0.043 0.000 2.408 94 C HA 0.823 5.283 4.460 0.000 0.000 0.321 94 C C 0.588 175.431 174.990 -0.246 0.000 1.245 94 C CA -0.413 58.431 59.018 -0.289 0.000 1.523 94 C CB 0.608 28.206 27.740 -0.236 0.000 2.178 94 C HN 0.915 nan 8.230 nan 0.000 0.488 95 G N 4.107 112.708 108.800 -0.332 0.000 2.389 95 G HA2 0.566 4.526 3.960 0.000 0.000 0.317 95 G HA3 0.566 4.526 3.960 0.000 0.000 0.317 95 G C -0.949 173.713 174.900 -0.396 0.000 1.137 95 G CA -0.058 44.900 45.100 -0.236 0.000 0.870 95 G HN 0.898 nan 8.290 nan 0.000 0.496 96 H N 2.014 121.014 119.070 -0.116 0.000 2.906 96 H HA 0.240 4.796 4.556 0.000 0.000 0.324 96 H C -0.386 174.878 175.328 -0.107 0.000 0.973 96 H CA -0.344 55.641 56.048 -0.105 0.000 1.321 96 H CB 1.753 31.454 29.762 -0.101 0.000 1.535 96 H HN 0.274 nan 8.280 nan 0.000 0.518 97 I N 3.537 124.091 120.570 -0.026 0.000 2.441 97 I HA 0.076 4.246 4.170 0.000 0.000 0.287 97 I C 0.332 176.419 176.117 -0.049 0.000 1.049 97 I CA 0.212 61.482 61.300 -0.051 0.000 1.381 97 I CB 0.677 38.626 38.000 -0.085 0.000 1.409 97 I HN 0.436 nan 8.210 nan 0.000 0.523 98 E N 4.351 124.533 120.200 -0.030 0.000 2.416 98 E HA 0.205 4.555 4.350 0.000 0.000 0.273 98 E C -1.055 175.550 176.600 0.008 0.000 0.935 98 E CA -0.707 55.685 56.400 -0.012 0.000 0.784 98 E CB 1.485 31.190 29.700 0.008 0.000 1.301 98 E HN 0.516 nan 8.360 nan 0.000 0.454 99 D N 1.002 121.417 120.400 0.025 0.000 2.740 99 D HA -0.207 4.433 4.640 0.000 0.000 0.231 99 D C -0.203 176.120 176.300 0.038 0.000 1.194 99 D CA 0.877 54.904 54.000 0.044 0.000 0.673 99 D CB -1.467 39.384 40.800 0.084 0.000 0.995 99 D HN 0.336 nan 8.370 nan 0.000 0.411 100 I N 0.264 120.851 120.570 0.029 0.000 2.395 100 I HA 0.402 4.573 4.170 0.000 0.000 0.289 100 I C 0.750 176.873 176.117 0.010 0.000 1.023 100 I CA -0.070 61.248 61.300 0.030 0.000 1.350 100 I CB 1.239 39.276 38.000 0.062 0.000 1.409 100 I HN 0.260 nan 8.210 nan 0.000 0.507 101 A N 5.974 128.796 122.820 0.002 0.000 2.459 101 A HA 0.700 5.021 4.320 0.000 0.000 0.296 101 A C -1.240 176.331 177.584 -0.022 0.000 1.039 101 A CA -0.456 51.574 52.037 -0.012 0.000 0.698 101 A CB 1.585 20.590 19.000 0.008 0.000 1.261 101 A HN 0.373 nan 8.150 nan 0.000 0.405 102 V N 3.453 123.346 119.914 -0.036 0.000 2.435 102 V HA 0.286 4.406 4.120 0.000 0.000 0.290 102 V C 0.508 176.610 176.094 0.012 0.000 1.030 102 V CA -0.930 61.353 62.300 -0.029 0.000 0.881 102 V CB 1.683 33.476 31.823 -0.050 0.000 0.983 102 V HN 0.955 nan 8.190 nan 0.000 0.445 103 N N 3.027 121.760 118.700 0.055 0.000 2.407 103 N HA -0.025 4.715 4.740 0.000 0.000 0.250 103 N C 1.278 176.859 175.510 0.119 0.000 1.236 103 N CA 0.511 53.630 53.050 0.116 0.000 0.879 103 N CB 1.321 39.937 38.487 0.215 0.000 1.088 103 N HN 0.686 nan 8.380 nan 0.000 0.450 104 S N 3.301 119.041 115.700 0.066 0.000 2.387 104 S HA -0.211 4.260 4.470 0.000 0.000 0.230 104 S C 1.463 176.065 174.600 0.003 0.000 1.035 104 S CA 1.419 59.634 58.200 0.025 0.000 1.014 104 S CB -0.131 63.073 63.200 0.007 0.000 0.836 104 S HN 0.803 nan 8.310 nan 0.000 0.466 105 K N -0.004 120.385 120.400 -0.019 0.000 2.487 105 K HA 0.031 4.352 4.320 0.000 0.000 0.192 105 K C -0.022 176.401 176.600 -0.295 0.000 1.027 105 K CA 0.661 56.843 56.287 -0.175 0.000 1.054 105 K CB -0.148 32.193 32.500 -0.266 0.000 0.824 105 K HN 0.436 nan 8.250 nan 0.000 0.510 106 Y N 1.573 121.878 120.300 0.009 0.000 2.682 106 Y HA 0.240 4.790 4.550 0.000 0.000 0.251 106 Y C 0.213 176.093 175.900 -0.035 0.000 1.172 106 Y CA -0.829 57.273 58.100 0.003 0.000 1.186 106 Y CB 0.668 39.128 38.460 -0.000 0.000 1.216 106 Y HN 0.010 nan 8.280 nan 0.000 0.540 107 Q N 0.095 119.939 119.800 0.073 0.000 2.454 107 Q HA 0.228 4.568 4.340 0.000 0.000 0.247 107 Q C 1.236 177.247 176.000 0.018 0.000 1.028 107 Q CA 0.979 56.795 55.803 0.022 0.000 0.910 107 Q CB 0.727 29.461 28.738 -0.006 0.000 1.276 107 Q HN 0.667 nan 8.270 nan 0.000 0.489 108 G N 0.983 109.785 108.800 0.004 0.000 2.166 108 G HA2 -0.320 3.641 3.960 0.000 0.000 0.260 108 G HA3 -0.320 3.641 3.960 0.000 0.000 0.260 108 G C 0.519 175.431 174.900 0.021 0.000 0.986 108 G CA 0.762 45.869 45.100 0.011 0.000 0.683 108 G HN 0.668 nan 8.290 nan 0.000 0.527 109 Q N -0.922 118.889 119.800 0.019 0.000 2.282 109 Q HA 0.400 4.741 4.340 0.000 0.000 0.206 109 Q C 1.873 177.861 176.000 -0.020 0.000 0.878 109 Q CA 0.440 56.253 55.803 0.016 0.000 0.944 109 Q CB 0.808 29.567 28.738 0.035 0.000 1.100 109 Q HN 1.449 nan 8.270 nan 0.000 0.509 110 G N 1.120 109.912 108.800 -0.014 0.000 2.141 110 G HA2 -0.276 3.685 3.960 0.000 0.000 0.242 110 G HA3 -0.276 3.685 3.960 0.000 0.000 0.242 110 G C 0.688 175.559 174.900 -0.048 0.000 0.982 110 G CA 0.215 45.310 45.100 -0.009 0.000 0.662 110 G HN 0.321 nan 8.290 nan 0.000 0.527 111 L N 0.304 121.462 121.223 -0.108 0.000 2.109 111 L HA 0.081 4.421 4.340 0.000 0.000 0.207 111 L C 3.119 179.948 176.870 -0.067 0.000 1.086 111 L CA 1.623 56.359 54.840 -0.174 0.000 0.760 111 L CB -0.868 41.005 42.059 -0.310 0.000 0.910 111 L HN 0.348 nan 8.230 nan 0.000 0.437 112 G N 0.353 109.155 108.800 0.003 0.000 2.476 112 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 112 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 112 G C 1.699 176.728 174.900 0.216 0.000 1.164 112 G CA 1.010 46.171 45.100 0.103 0.000 0.768 112 G HN 0.280 nan 8.290 nan 0.000 0.560 113 K N 0.021 120.533 120.400 0.186 0.000 2.097 113 K HA 0.098 4.418 4.320 0.000 0.000 0.205 113 K C 2.509 179.111 176.600 0.004 0.000 1.050 113 K CA 0.582 56.880 56.287 0.018 0.000 0.938 113 K CB -0.232 32.213 32.500 -0.092 0.000 0.718 113 K HN 0.329 nan 8.250 nan 0.000 0.442 114 L N 0.999 122.217 121.223 -0.007 0.000 2.093 114 L HA -0.184 4.156 4.340 0.000 0.000 0.208 114 L C 2.535 179.399 176.870 -0.010 0.000 1.085 114 L CA 0.566 55.393 54.840 -0.021 0.000 0.755 114 L CB -0.496 41.533 42.059 -0.051 0.000 0.904 114 L HN 0.274 nan 8.230 nan 0.000 0.435 115 L N 0.174 121.394 121.223 -0.005 0.000 2.017 115 L HA -0.217 4.123 4.340 0.000 0.000 0.208 115 L C 2.433 179.325 176.870 0.036 0.000 1.073 115 L CA 1.793 56.634 54.840 0.003 0.000 0.745 115 L CB -0.519 41.540 42.059 0.000 0.000 0.894 115 L HN 0.045 nan 8.230 nan 0.000 0.432 116 I N -0.011 120.608 120.570 0.081 0.000 2.127 116 I HA -0.284 3.886 4.170 0.000 0.000 0.241 116 I C 2.265 178.436 176.117 0.091 0.000 1.075 116 I CA 1.417 62.794 61.300 0.127 0.000 1.334 116 I CB -1.616 36.502 38.000 0.198 0.000 1.040 116 I HN 0.301 nan 8.210 nan 0.000 0.405 117 D N 0.438 120.870 120.400 0.053 0.000 2.133 117 D HA -0.241 4.399 4.640 0.000 0.000 0.195 117 D C 2.228 178.527 176.300 -0.003 0.000 0.997 117 D CA 1.295 55.309 54.000 0.022 0.000 0.840 117 D CB -0.190 40.612 40.800 0.004 0.000 0.947 117 D HN 0.307 nan 8.370 nan 0.000 0.452 118 Q N -0.178 119.618 119.800 -0.006 0.000 2.119 118 Q HA 0.023 4.363 4.340 0.000 0.000 0.201 118 Q C 2.312 178.282 176.000 -0.050 0.000 0.972 118 Q CA 0.581 56.369 55.803 -0.025 0.000 0.847 118 Q CB -0.102 28.625 28.738 -0.019 0.000 0.903 118 Q HN 0.315 nan 8.270 nan 0.000 0.433 119 L N -1.159 120.042 121.223 -0.037 0.000 2.056 119 L HA -0.153 4.187 4.340 0.000 0.000 0.207 119 L C 2.137 178.931 176.870 -0.127 0.000 1.078 119 L CA 0.709 55.513 54.840 -0.061 0.000 0.749 119 L CB -0.521 41.525 42.059 -0.022 0.000 0.901 119 L HN 0.095 nan 8.230 nan 0.000 0.433 120 V N -0.391 119.444 119.914 -0.132 0.000 2.332 120 V HA -0.298 3.822 4.120 0.000 0.000 0.248 120 V C 2.572 178.466 176.094 -0.335 0.000 1.055 120 V CA 2.386 64.489 62.300 -0.328 0.000 1.038 120 V CB -0.700 30.981 31.823 -0.236 0.000 0.651 120 V HN 0.483 nan 8.190 nan 0.000 0.450 121 T N 0.021 114.493 114.554 -0.136 0.000 2.777 121 T HA -0.094 4.256 4.350 0.000 0.000 0.266 121 T C 1.828 176.449 174.700 -0.131 0.000 1.040 121 T CA 1.606 63.669 62.100 -0.062 0.000 1.141 121 T CB -0.237 68.607 68.868 -0.041 0.000 0.868 121 T HN 0.320 nan 8.240 nan 0.000 0.444 122 I N 1.071 121.528 120.570 -0.188 0.000 2.163 122 I HA -0.160 4.010 4.170 0.000 0.000 0.243 122 I C 2.876 178.775 176.117 -0.363 0.000 1.085 122 I CA 1.478 62.591 61.300 -0.312 0.000 1.347 122 I CB -0.747 37.110 38.000 -0.239 0.000 1.044 122 I HN 0.328 nan 8.210 nan 0.000 0.408 123 G N 0.497 109.160 108.800 -0.229 0.000 2.418 123 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 123 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 123 G C 1.432 176.314 174.900 -0.031 0.000 1.158 123 G CA 0.438 45.462 45.100 -0.128 0.000 0.771 123 G HN 0.185 nan 8.290 nan 0.000 0.545 124 F N 1.611 121.516 119.950 -0.075 0.000 2.234 124 F HA 0.069 4.596 4.527 0.000 0.000 0.299 124 F C 2.252 178.016 175.800 -0.060 0.000 1.087 124 F CA 0.418 58.378 58.000 -0.066 0.000 1.340 124 F CB -0.365 38.586 39.000 -0.083 0.000 1.031 124 F HN 0.098 nan 8.300 nan 0.000 0.500 125 D N -1.280 119.154 120.400 0.058 0.000 2.178 125 D HA -0.171 4.470 4.640 0.000 0.000 0.202 125 D C 2.108 178.426 176.300 0.031 0.000 0.974 125 D CA 1.087 55.076 54.000 -0.018 0.000 0.841 125 D CB -0.397 40.322 40.800 -0.135 0.000 0.953 125 D HN 0.215 nan 8.370 nan 0.000 0.478 126 Y N 0.027 120.341 120.300 0.023 0.000 2.352 126 Y HA 0.134 4.685 4.550 0.000 0.000 0.292 126 Y C 2.065 177.973 175.900 0.013 0.000 1.136 126 Y CA 1.033 59.133 58.100 -0.000 0.000 1.227 126 Y CB -0.071 38.377 38.460 -0.020 0.000 0.991 126 Y HN 0.098 nan 8.280 nan 0.000 0.545 127 G N -2.085 106.842 108.800 0.211 0.000 2.164 127 G HA2 -0.211 3.749 3.960 0.000 0.000 0.154 127 G HA3 -0.211 3.749 3.960 0.000 0.000 0.154 127 G C -0.123 174.877 174.900 0.167 0.000 1.014 127 G CA -0.446 44.743 45.100 0.149 0.000 0.683 127 G HN 0.190 nan 8.290 nan 0.000 0.500 128 C N 1.340 120.758 119.300 0.196 0.000 2.611 128 C HA 0.347 4.807 4.460 0.000 0.000 0.416 128 C C 1.872 176.957 174.990 0.158 0.000 1.366 128 C CA 0.741 59.830 59.018 0.119 0.000 1.761 128 C CB -1.180 26.565 27.740 0.008 0.000 2.619 128 C HN 0.625 nan 8.230 nan 0.000 0.606 129 Y N 1.279 121.598 120.300 0.033 0.000 2.511 129 Y HA 0.251 4.802 4.550 0.000 0.000 0.279 129 Y C 0.643 176.542 175.900 -0.002 0.000 1.157 129 Y CA 0.015 58.091 58.100 -0.040 0.000 1.300 129 Y CB -0.445 37.910 38.460 -0.175 0.000 1.052 129 Y HN 0.750 nan 8.280 nan 0.000 0.529 130 K N -0.263 119.857 120.400 -0.468 0.000 2.711 130 K HA 0.615 4.935 4.320 0.000 0.000 0.294 130 K C -1.965 174.435 176.600 -0.333 0.000 1.037 130 K CA -0.839 55.264 56.287 -0.305 0.000 0.858 130 K CB 1.008 33.233 32.500 -0.458 0.000 1.521 130 K HN 0.110 nan 8.250 nan 0.000 0.386 131 I N 2.184 122.608 120.570 -0.244 0.000 2.571 131 I HA 0.463 4.634 4.170 0.000 0.000 0.289 131 I C -0.731 175.345 176.117 -0.068 0.000 1.115 131 I CA -0.942 60.210 61.300 -0.246 0.000 1.045 131 I CB 1.949 39.758 38.000 -0.317 0.000 1.238 131 I HN 0.707 nan 8.210 nan 0.000 0.424 132 I N 5.604 126.085 120.570 -0.148 0.000 3.002 132 I HA 0.791 4.962 4.170 0.000 0.000 0.310 132 I C -1.400 174.649 176.117 -0.112 0.000 1.087 132 I CA -0.799 60.459 61.300 -0.069 0.000 1.017 132 I CB 2.547 40.473 38.000 -0.123 0.000 1.226 132 I HN 0.522 nan 8.210 nan 0.000 0.443 133 L N 0.105 121.223 121.223 -0.176 0.000 2.720 133 L HA 0.687 5.027 4.340 0.000 0.000 0.261 133 L C -2.195 174.516 176.870 -0.265 0.000 1.046 133 L CA -0.580 54.104 54.840 -0.261 0.000 0.886 133 L CB 2.397 44.169 42.059 -0.477 0.000 1.493 133 L HN 0.650 nan 8.230 nan 0.000 0.407 134 D N 1.011 121.270 120.400 -0.235 0.000 2.342 134 D HA 0.731 5.371 4.640 0.000 0.000 0.243 134 D C -0.612 175.564 176.300 -0.208 0.000 1.019 134 D CA 0.172 54.068 54.000 -0.173 0.000 0.864 134 D CB 2.849 43.599 40.800 -0.083 0.000 1.315 134 D HN 1.008 nan 8.370 nan 0.000 0.468 135 C N -0.729 118.488 119.300 -0.138 0.000 3.314 135 C HA 0.526 4.986 4.460 0.000 0.000 0.344 135 C C -0.563 174.429 174.990 0.002 0.000 1.461 135 C CA -0.895 58.087 59.018 -0.060 0.000 1.249 135 C CB 1.976 29.707 27.740 -0.015 0.000 1.632 135 C HN 0.535 nan 8.230 nan 0.000 0.452 136 D N 0.304 120.728 120.400 0.040 0.000 2.348 136 D HA 0.151 4.791 4.640 0.000 0.000 0.249 136 D C 0.792 177.125 176.300 0.054 0.000 1.110 136 D CA 0.028 54.049 54.000 0.035 0.000 0.967 136 D CB 1.312 42.128 40.800 0.027 0.000 1.139 136 D HN 0.702 nan 8.370 nan 0.000 0.466 137 E N 1.394 121.619 120.200 0.041 0.000 2.110 137 E HA -0.170 4.180 4.350 0.000 0.000 0.193 137 E C 1.623 178.255 176.600 0.054 0.000 0.988 137 E CA 1.085 57.513 56.400 0.047 0.000 0.804 137 E CB 0.170 29.890 29.700 0.033 0.000 0.745 137 E HN 0.433 nan 8.360 nan 0.000 0.458 138 K N 0.361 120.785 120.400 0.040 0.000 2.160 138 K HA -0.130 4.191 4.320 0.000 0.000 0.206 138 K C 1.500 178.129 176.600 0.049 0.000 1.047 138 K CA 1.124 57.431 56.287 0.033 0.000 0.930 138 K CB -0.080 32.428 32.500 0.013 0.000 0.720 138 K HN 0.043 nan 8.250 nan 0.000 0.450 139 N N 0.436 119.183 118.700 0.079 0.000 2.280 139 N HA 0.017 4.757 4.740 0.000 0.000 0.192 139 N C 1.412 177.062 175.510 0.233 0.000 1.109 139 N CA 0.186 53.310 53.050 0.123 0.000 0.855 139 N CB 0.553 39.113 38.487 0.122 0.000 0.974 139 N HN -0.059 nan 8.380 nan 0.000 0.482 140 V N 1.739 121.763 119.914 0.183 0.000 2.282 140 V HA -0.271 3.849 4.120 0.000 0.000 0.249 140 V C 2.343 178.539 176.094 0.170 0.000 1.057 140 V CA 1.548 63.961 62.300 0.188 0.000 1.032 140 V CB -0.265 31.626 31.823 0.113 0.000 0.645 140 V HN 0.235 nan 8.190 nan 0.000 0.447 141 K N -0.400 120.072 120.400 0.120 0.000 2.020 141 K HA -0.226 4.094 4.320 0.000 0.000 0.212 141 K C 2.086 178.727 176.600 0.067 0.000 1.050 141 K CA 2.037 58.375 56.287 0.084 0.000 0.929 141 K CB -0.902 31.639 32.500 0.068 0.000 0.714 141 K HN 0.524 nan 8.250 nan 0.000 0.443 142 F N 0.888 120.785 119.950 -0.089 0.000 2.095 142 F HA -0.270 4.258 4.527 0.000 0.000 0.298 142 F C 2.087 177.728 175.800 -0.265 0.000 1.104 142 F CA 1.535 59.405 58.000 -0.216 0.000 1.232 142 F CB -0.428 38.358 39.000 -0.356 0.000 0.987 142 F HN 0.012 nan 8.300 nan 0.000 0.475 143 Y N 0.537 120.887 120.300 0.083 0.000 2.373 143 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 143 Y C 2.323 178.254 175.900 0.052 0.000 1.129 143 Y CA 1.301 59.391 58.100 -0.016 0.000 1.226 143 Y CB -0.485 37.939 38.460 -0.060 0.000 1.000 143 Y HN 0.169 nan 8.280 nan 0.000 0.549 144 E N 0.488 120.770 120.200 0.138 0.000 2.110 144 E HA -0.195 4.155 4.350 0.000 0.000 0.193 144 E C 1.781 178.393 176.600 0.020 0.000 0.988 144 E CA 1.163 57.626 56.400 0.104 0.000 0.804 144 E CB -0.137 29.608 29.700 0.075 0.000 0.745 144 E HN 0.519 nan 8.360 nan 0.000 0.458 145 K N 0.186 120.533 120.400 -0.087 0.000 2.211 145 K HA -0.047 4.273 4.320 0.000 0.000 0.203 145 K C 1.816 178.325 176.600 -0.152 0.000 1.050 145 K CA 0.943 57.144 56.287 -0.142 0.000 0.945 145 K CB 0.015 32.376 32.500 -0.231 0.000 0.732 145 K HN 0.146 nan 8.250 nan 0.000 0.451 146 C N 0.720 119.924 119.300 -0.160 0.000 2.573 146 C HA 0.209 4.670 4.460 0.000 0.000 0.273 146 C C 1.448 176.503 174.990 0.109 0.000 1.346 146 C CA 0.197 59.199 59.018 -0.026 0.000 1.702 146 C CB -1.265 26.497 27.740 0.036 0.000 1.751 146 C HN 0.779 nan 8.230 nan 0.000 0.583 147 G N -0.106 108.732 108.800 0.064 0.000 2.141 147 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 147 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 147 G C -0.154 174.700 174.900 -0.076 0.000 0.982 147 G CA -0.346 44.738 45.100 -0.026 0.000 0.662 147 G HN 0.420 nan 8.290 nan 0.000 0.527 148 F N 1.585 121.555 119.950 0.034 0.000 2.408 148 F HA 0.720 5.247 4.527 0.000 0.000 0.325 148 F C 0.989 176.814 175.800 0.041 0.000 1.082 148 F CA -0.098 57.929 58.000 0.045 0.000 1.032 148 F CB 1.915 40.956 39.000 0.068 0.000 1.259 148 F HN 0.289 nan 8.300 nan 0.000 0.503 149 S N 0.627 116.460 115.700 0.223 0.000 2.570 149 S HA 0.380 4.850 4.470 0.000 0.000 0.286 149 S C -0.870 173.807 174.600 0.127 0.000 1.099 149 S CA -1.200 57.082 58.200 0.136 0.000 0.913 149 S CB 1.608 64.852 63.200 0.074 0.000 1.085 149 S HN 0.588 nan 8.310 nan 0.000 0.480 150 N N 0.477 119.234 118.700 0.094 0.000 2.412 150 N HA 0.201 4.941 4.740 0.000 0.000 0.258 150 N C 0.451 175.998 175.510 0.061 0.000 1.236 150 N CA 0.564 53.657 53.050 0.072 0.000 0.882 150 N CB 1.126 39.648 38.487 0.058 0.000 1.066 150 N HN 0.865 nan 8.380 nan 0.000 0.465 151 A N 2.000 124.851 122.820 0.053 0.000 2.474 151 A HA 0.482 4.802 4.320 0.000 0.000 0.221 151 A C 0.645 178.253 177.584 0.039 0.000 1.298 151 A CA 0.714 52.780 52.037 0.048 0.000 1.008 151 A CB 0.270 19.301 19.000 0.053 0.000 1.217 151 A HN 0.803 nan 8.150 nan 0.000 0.553 152 G N -1.576 107.243 108.800 0.032 0.000 2.344 152 G HA2 0.435 4.396 3.960 0.000 0.000 0.282 152 G HA3 0.435 4.396 3.960 0.000 0.000 0.282 152 G C -1.810 173.103 174.900 0.021 0.000 1.281 152 G CA 0.122 45.239 45.100 0.028 0.000 0.877 152 G HN 0.588 nan 8.290 nan 0.000 0.494 153 V N 0.882 120.807 119.914 0.019 0.000 2.555 153 V HA 0.613 4.733 4.120 0.000 0.000 0.302 153 V C 0.386 176.487 176.094 0.012 0.000 1.038 153 V CA -0.528 61.781 62.300 0.015 0.000 0.887 153 V CB 1.533 33.365 31.823 0.016 0.000 0.991 153 V HN 0.933 nan 8.190 nan 0.000 0.434 157 I N 0.986 121.561 120.570 0.008 0.000 2.607 157 I HA 0.591 4.761 4.170 0.000 0.000 0.290 157 I C -1.285 174.837 176.117 0.008 0.000 1.129 157 I CA -0.623 60.682 61.300 0.008 0.000 1.042 157 I CB 1.836 39.841 38.000 0.008 0.000 1.242 157 I HN 0.747 nan 8.210 nan 0.000 0.421 158 R N 0.000 120.505 120.500 0.008 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 56.105 56.100 0.008 0.000 0.921 158 R CB 0.000 30.305 30.300 0.008 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535