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 3is8_1_D DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.876 174.900 -0.041 0.000 0.946 3 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 4 D N 1.384 121.771 120.400 -0.022 0.000 2.487 4 D HA 0.033 4.674 4.640 0.001 0.000 0.243 4 D C 1.528 177.816 176.300 -0.019 0.000 1.154 4 D CA -0.051 53.945 54.000 -0.007 0.000 0.876 4 D CB 1.352 42.168 40.800 0.028 0.000 1.161 4 D HN 0.468 nan 8.370 nan 0.000 0.478 5 K N 3.130 123.516 120.400 -0.024 0.000 2.160 5 K HA -0.195 4.125 4.320 0.001 0.000 0.206 5 K C 1.216 177.777 176.600 -0.064 0.000 1.047 5 K CA 1.069 57.333 56.287 -0.039 0.000 0.930 5 K CB 0.225 32.705 32.500 -0.033 0.000 0.720 5 K HN 0.225 nan 8.250 nan 0.000 0.450 6 K N 0.313 120.670 120.400 -0.072 0.000 2.167 6 K HA -0.023 4.297 4.320 0.001 0.000 0.203 6 K C 2.102 178.575 176.600 -0.211 0.000 1.052 6 K CA 0.690 56.865 56.287 -0.187 0.000 0.956 6 K CB -0.324 32.034 32.500 -0.237 0.000 0.735 6 K HN 0.035 nan 8.250 nan 0.000 0.451 7 V N 1.959 121.810 119.914 -0.104 0.000 2.295 7 V HA -0.223 3.897 4.120 0.001 0.000 0.246 7 V C 2.341 178.433 176.094 -0.005 0.000 1.049 7 V CA 1.500 63.786 62.300 -0.023 0.000 1.024 7 V CB -0.391 31.440 31.823 0.015 0.000 0.648 7 V HN 0.160 nan 8.190 nan 0.000 0.447 8 I N -0.417 120.137 120.570 -0.027 0.000 2.208 8 I HA -0.339 3.832 4.170 0.001 0.000 0.245 8 I C 2.645 178.739 176.117 -0.037 0.000 1.097 8 I CA 1.929 63.215 61.300 -0.023 0.000 1.363 8 I CB -0.351 37.630 38.000 -0.032 0.000 1.051 8 I HN 0.385 nan 8.210 nan 0.000 0.413 9 Q N 0.075 119.826 119.800 -0.082 0.000 2.084 9 Q HA -0.249 4.091 4.340 0.001 0.000 0.202 9 Q C 2.316 178.234 176.000 -0.138 0.000 0.978 9 Q CA 1.519 57.245 55.803 -0.127 0.000 0.844 9 Q CB -0.019 28.603 28.738 -0.193 0.000 0.898 9 Q HN 0.549 nan 8.270 nan 0.000 0.426 10 H N 0.043 119.043 119.070 -0.117 0.000 2.353 10 H HA -0.113 4.444 4.556 0.001 0.000 0.300 10 H C 2.158 177.455 175.328 -0.051 0.000 1.090 10 H CA 1.497 57.491 56.048 -0.090 0.000 1.327 10 H CB -0.014 29.680 29.762 -0.113 0.000 1.383 10 H HN 0.313 nan 8.280 nan 0.000 0.508 11 L N 0.418 121.691 121.223 0.083 0.000 2.093 11 L HA -0.158 4.182 4.340 0.001 0.000 0.208 11 L C 2.257 179.141 176.870 0.024 0.000 1.085 11 L CA 0.755 55.623 54.840 0.046 0.000 0.755 11 L CB -0.335 41.745 42.059 0.035 0.000 0.904 11 L HN 0.200 nan 8.230 nan 0.000 0.435 12 N N 0.316 119.018 118.700 0.003 0.000 2.309 12 N HA -0.178 4.562 4.740 0.001 0.000 0.182 12 N C 1.759 177.263 175.510 -0.010 0.000 1.018 12 N CA 0.993 54.037 53.050 -0.009 0.000 0.876 12 N CB 0.041 38.513 38.487 -0.024 0.000 0.972 12 N HN 0.333 nan 8.380 nan 0.000 0.434 13 K N 0.608 121.002 120.400 -0.009 0.000 2.062 13 K HA -0.004 4.317 4.320 0.001 0.000 0.205 13 K C 1.752 178.363 176.600 0.018 0.000 1.051 13 K CA 0.652 56.936 56.287 -0.005 0.000 0.941 13 K CB 0.134 32.626 32.500 -0.013 0.000 0.719 13 K HN -0.050 nan 8.250 nan 0.000 0.440 14 I N 1.577 122.168 120.570 0.035 0.000 2.179 14 I HA -0.247 3.924 4.170 0.001 0.000 0.242 14 I C 2.374 178.506 176.117 0.026 0.000 1.088 14 I CA 0.836 62.157 61.300 0.035 0.000 1.357 14 I CB -1.341 36.680 38.000 0.035 0.000 1.051 14 I HN 0.256 nan 8.210 nan 0.000 0.409 15 L N 1.872 123.107 121.223 0.020 0.000 2.021 15 L HA -0.168 4.172 4.340 0.001 0.000 0.215 15 L C 2.441 179.312 176.870 0.001 0.000 1.074 15 L CA 2.466 57.314 54.840 0.013 0.000 0.760 15 L CB -1.405 40.658 42.059 0.007 0.000 0.889 15 L HN 0.262 nan 8.230 nan 0.000 0.433 16 G N -1.283 107.514 108.800 -0.004 0.000 2.442 16 G HA2 -0.320 3.641 3.960 0.001 0.000 0.219 16 G HA3 -0.320 3.641 3.960 0.001 0.000 0.219 16 G C 1.392 176.283 174.900 -0.015 0.000 1.141 16 G CA 1.041 46.133 45.100 -0.014 0.000 0.763 16 G HN 0.637 nan 8.290 nan 0.000 0.554 17 N N 0.217 118.916 118.700 -0.001 0.000 2.120 17 N HA -0.084 4.657 4.740 0.001 0.000 0.188 17 N C 2.029 177.531 175.510 -0.013 0.000 1.024 17 N CA 0.905 53.955 53.050 0.001 0.000 0.852 17 N CB -0.043 38.460 38.487 0.027 0.000 1.003 17 N HN 0.157 nan 8.380 nan 0.000 0.424 18 E N 1.277 121.480 120.200 0.004 0.000 2.085 18 E HA -0.146 4.204 4.350 0.001 0.000 0.194 18 E C 2.173 178.738 176.600 -0.057 0.000 0.994 18 E CA 0.725 57.124 56.400 -0.001 0.000 0.801 18 E CB -0.353 29.370 29.700 0.037 0.000 0.743 18 E HN 0.448 nan 8.360 nan 0.000 0.453 19 L N 0.365 121.557 121.223 -0.051 0.000 2.046 19 L HA -0.176 4.165 4.340 0.001 0.000 0.208 19 L C 2.576 179.387 176.870 -0.099 0.000 1.077 19 L CA 0.952 55.751 54.840 -0.069 0.000 0.747 19 L CB -0.455 41.573 42.059 -0.052 0.000 0.896 19 L HN 0.091 nan 8.230 nan 0.000 0.432 20 I N -0.135 120.377 120.570 -0.097 0.000 2.179 20 I HA -0.279 3.892 4.170 0.001 0.000 0.242 20 I C 2.823 178.807 176.117 -0.222 0.000 1.088 20 I CA 1.234 62.461 61.300 -0.121 0.000 1.357 20 I CB -0.486 37.462 38.000 -0.088 0.000 1.051 20 I HN 0.191 nan 8.210 nan 0.000 0.409 21 A N 1.084 123.727 122.820 -0.294 0.000 1.877 21 A HA -0.173 4.147 4.320 0.001 0.000 0.216 21 A C 2.320 179.497 177.584 -0.677 0.000 1.186 21 A CA 1.442 53.064 52.037 -0.693 0.000 0.620 21 A CB -0.865 17.804 19.000 -0.551 0.000 0.822 21 A HN 0.357 nan 8.150 nan 0.000 0.443 22 I N 0.089 120.477 120.570 -0.304 0.000 2.087 22 I HA -0.368 3.802 4.170 0.001 0.000 0.240 22 I C 2.223 178.292 176.117 -0.080 0.000 1.054 22 I CA 1.883 63.093 61.300 -0.150 0.000 1.311 22 I CB -0.531 37.404 38.000 -0.109 0.000 1.024 22 I HN 0.327 nan 8.210 nan 0.000 0.402 23 N N 0.158 118.791 118.700 -0.110 0.000 2.216 23 N HA -0.199 4.541 4.740 0.001 0.000 0.183 23 N C 1.717 177.196 175.510 -0.052 0.000 1.017 23 N CA 0.954 53.972 53.050 -0.055 0.000 0.861 23 N CB -0.345 38.094 38.487 -0.079 0.000 0.986 23 N HN 0.429 nan 8.380 nan 0.000 0.428 24 Q N -0.465 119.233 119.800 -0.170 0.000 2.020 24 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 24 Q C 1.276 177.217 176.000 -0.099 0.000 0.982 24 Q CA 1.344 57.007 55.803 -0.233 0.000 0.838 24 Q CB -0.116 28.466 28.738 -0.260 0.000 0.899 24 Q HN 0.346 nan 8.270 nan 0.000 0.423 25 Y N -0.576 119.718 120.300 -0.010 0.000 2.224 25 Y HA -0.175 4.375 4.550 0.001 0.000 0.289 25 Y C 2.012 177.987 175.900 0.125 0.000 1.146 25 Y CA 0.533 58.698 58.100 0.108 0.000 1.182 25 Y CB -1.032 37.515 38.460 0.145 0.000 0.983 25 Y HN 0.217 nan 8.280 nan 0.000 0.524 26 F N -0.139 119.900 119.950 0.148 0.000 2.146 26 F HA -0.174 4.353 4.527 0.001 0.000 0.298 26 F C 2.261 178.111 175.800 0.084 0.000 1.096 26 F CA 0.941 59.014 58.000 0.123 0.000 1.275 26 F CB -0.414 38.623 39.000 0.061 0.000 1.008 26 F HN 0.043 nan 8.300 nan 0.000 0.480 27 L N -0.088 121.256 121.223 0.201 0.000 2.046 27 L HA -0.220 4.121 4.340 0.001 0.000 0.208 27 L C 2.298 179.163 176.870 -0.009 0.000 1.077 27 L CA 2.077 56.956 54.840 0.064 0.000 0.747 27 L CB -1.201 40.856 42.059 -0.003 0.000 0.896 27 L HN 0.227 nan 8.230 nan 0.000 0.432 28 H N -1.790 117.244 119.070 -0.059 0.000 2.387 28 H HA -0.159 4.397 4.556 0.001 0.000 0.299 28 H C 2.437 177.661 175.328 -0.173 0.000 1.099 28 H CA 1.120 57.010 56.048 -0.264 0.000 1.315 28 H CB 0.075 29.722 29.762 -0.192 0.000 1.380 28 H HN 0.488 nan 8.280 nan 0.000 0.513 29 S N 0.477 116.281 115.700 0.174 0.000 2.356 29 S HA -0.179 4.292 4.470 0.001 0.000 0.223 29 S C 2.166 176.785 174.600 0.032 0.000 1.032 29 S CA 1.210 59.529 58.200 0.198 0.000 1.005 29 S CB 0.039 63.264 63.200 0.041 0.000 0.867 29 S HN 0.209 nan 8.310 nan 0.000 0.449 30 R N 0.474 120.903 120.500 -0.118 0.000 2.148 30 R HA 0.259 4.600 4.340 0.001 0.000 0.227 30 R C 2.335 178.524 176.300 -0.185 0.000 1.103 30 R CA 1.272 57.292 56.100 -0.133 0.000 0.983 30 R CB -0.569 29.667 30.300 -0.106 0.000 0.874 30 R HN 0.508 nan 8.270 nan 0.000 0.451 31 M N -1.668 117.749 119.600 -0.305 0.000 2.132 31 M HA -0.182 4.298 4.480 0.001 0.000 0.263 31 M C 1.380 177.237 176.300 -0.738 0.000 1.065 31 M CA 1.366 56.255 55.300 -0.685 0.000 1.122 31 M CB -0.217 31.869 32.600 -0.857 0.000 1.365 31 M HN 0.191 nan 8.290 nan 0.000 0.411 32 W N 1.001 122.124 121.300 -0.295 0.000 2.388 32 W HA -0.084 4.576 4.660 0.000 0.000 0.294 32 W C 1.962 178.485 176.519 0.005 0.000 1.212 32 W CA 1.167 58.505 57.345 -0.012 0.000 1.271 32 W CB -1.342 28.175 29.460 0.095 0.000 1.126 32 W HN 0.423 nan 8.180 nan 0.000 0.535 33 N N 0.402 119.194 118.700 0.153 0.000 2.084 33 N HA -0.218 4.522 4.740 0.001 0.000 0.190 33 N C 1.315 176.858 175.510 0.055 0.000 1.030 33 N CA 1.670 54.770 53.050 0.084 0.000 0.849 33 N CB -0.583 37.910 38.487 0.010 0.000 1.012 33 N HN -0.003 nan 8.380 nan 0.000 0.423 34 D N 0.165 120.536 120.400 -0.048 0.000 2.158 34 D HA -0.185 4.455 4.640 0.001 0.000 0.197 34 D C 1.195 177.545 176.300 0.083 0.000 0.995 34 D CA 1.028 54.994 54.000 -0.057 0.000 0.846 34 D CB 0.026 40.703 40.800 -0.204 0.000 0.941 34 D HN 0.322 nan 8.370 nan 0.000 0.456 35 W N -0.072 121.286 121.300 0.096 0.000 2.905 35 W HA 0.349 5.009 4.660 0.000 0.000 0.251 35 W C 1.711 178.283 176.519 0.088 0.000 1.305 35 W CA 1.124 58.527 57.345 0.096 0.000 1.465 35 W CB -0.456 29.086 29.460 0.136 0.000 1.122 35 W HN 0.264 nan 8.180 nan 0.000 0.659 36 G N 0.301 109.273 108.800 0.288 0.000 2.131 36 G HA2 -0.266 3.694 3.960 0.001 0.000 0.223 36 G HA3 -0.266 3.694 3.960 0.001 0.000 0.223 36 G C 0.004 174.996 174.900 0.152 0.000 0.990 36 G CA -0.318 44.890 45.100 0.180 0.000 0.671 36 G HN 0.160 nan 8.290 nan 0.000 0.521 37 L N 0.376 121.733 121.223 0.223 0.000 2.657 37 L HA 0.377 4.717 4.340 0.001 0.000 0.239 37 L C 1.669 178.602 176.870 0.105 0.000 1.215 37 L CA -0.473 54.458 54.840 0.151 0.000 1.161 37 L CB 0.557 42.760 42.059 0.240 0.000 1.436 37 L HN 0.090 nan 8.230 nan 0.000 0.414 38 K N 0.172 120.617 120.400 0.076 0.000 2.217 38 K HA -0.058 4.262 4.320 0.001 0.000 0.202 38 K C 2.067 178.695 176.600 0.047 0.000 1.051 38 K CA 0.848 57.177 56.287 0.069 0.000 0.952 38 K CB 0.144 32.683 32.500 0.064 0.000 0.736 38 K HN 0.302 nan 8.250 nan 0.000 0.453 39 R N 0.701 121.219 120.500 0.029 0.000 2.075 39 R HA -0.015 4.326 4.340 0.001 0.000 0.232 39 R C 2.070 178.406 176.300 0.061 0.000 1.126 39 R CA 0.966 57.091 56.100 0.042 0.000 0.963 39 R CB -0.117 30.184 30.300 0.002 0.000 0.858 39 R HN 0.108 nan 8.270 nan 0.000 0.435 40 L N -0.719 120.465 121.223 -0.065 0.000 2.046 40 L HA -0.104 4.237 4.340 0.001 0.000 0.208 40 L C 2.476 179.290 176.870 -0.093 0.000 1.077 40 L CA 1.506 56.146 54.840 -0.332 0.000 0.747 40 L CB -0.659 40.786 42.059 -1.023 0.000 0.896 40 L HN 0.422 nan 8.230 nan 0.000 0.432 41 G N -0.704 108.144 108.800 0.080 0.000 2.440 41 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 41 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 41 G C 1.681 176.681 174.900 0.167 0.000 1.154 41 G CA 0.859 46.096 45.100 0.229 0.000 0.767 41 G HN 0.495 nan 8.290 nan 0.000 0.552 42 A N -0.627 122.260 122.820 0.111 0.000 1.930 42 A HA 0.018 4.338 4.320 0.001 0.000 0.215 42 A C 2.126 179.799 177.584 0.147 0.000 1.176 42 A CA 1.600 53.700 52.037 0.106 0.000 0.632 42 A CB -0.645 18.383 19.000 0.046 0.000 0.819 42 A HN 0.447 nan 8.150 nan 0.000 0.445 43 H N -0.261 118.835 119.070 0.043 0.000 2.389 43 H HA -0.101 4.455 4.556 0.001 0.000 0.299 43 H C 2.009 177.341 175.328 0.008 0.000 1.081 43 H CA 1.954 57.984 56.048 -0.030 0.000 1.345 43 H CB 0.081 29.781 29.762 -0.103 0.000 1.393 43 H HN 0.573 nan 8.280 nan 0.000 0.520 44 E N -0.023 120.342 120.200 0.277 0.000 2.107 44 E HA -0.178 4.172 4.350 0.001 0.000 0.191 44 E C 2.161 178.888 176.600 0.212 0.000 0.982 44 E CA 0.952 57.528 56.400 0.294 0.000 0.809 44 E CB -0.573 29.443 29.700 0.526 0.000 0.756 44 E HN 0.485 nan 8.360 nan 0.000 0.459 45 Y N 0.103 120.438 120.300 0.058 0.000 2.165 45 Y HA -0.265 4.286 4.550 0.001 0.000 0.286 45 Y C 2.300 178.212 175.900 0.020 0.000 1.155 45 Y CA 2.528 60.619 58.100 -0.014 0.000 1.164 45 Y CB -0.780 37.640 38.460 -0.065 0.000 0.978 45 Y HN 0.334 nan 8.280 nan 0.000 0.513 46 H N -0.027 118.977 119.070 -0.110 0.000 2.352 46 H HA -0.135 4.421 4.556 0.001 0.000 0.299 46 H C 1.947 177.104 175.328 -0.285 0.000 1.097 46 H CA 2.206 58.101 56.048 -0.256 0.000 1.311 46 H CB 0.004 29.579 29.762 -0.312 0.000 1.377 46 H HN 0.350 nan 8.280 nan 0.000 0.504 47 E N -0.210 119.878 120.200 -0.188 0.000 2.106 47 E HA -0.142 4.208 4.350 0.001 0.000 0.192 47 E C 2.433 178.960 176.600 -0.121 0.000 0.984 47 E CA 0.934 57.160 56.400 -0.291 0.000 0.806 47 E CB -0.401 29.013 29.700 -0.478 0.000 0.750 47 E HN 0.409 nan 8.360 nan 0.000 0.458 48 S N 0.544 116.239 115.700 -0.007 0.000 2.356 48 S HA -0.097 4.373 4.470 0.001 0.000 0.223 48 S C 2.001 176.521 174.600 -0.132 0.000 1.032 48 S CA 0.591 58.833 58.200 0.070 0.000 1.005 48 S CB -0.049 63.260 63.200 0.181 0.000 0.867 48 S HN 0.098 nan 8.310 nan 0.000 0.449 49 I N 2.281 122.661 120.570 -0.316 0.000 2.163 49 I HA -0.177 3.993 4.170 0.001 0.000 0.243 49 I C 2.069 177.971 176.117 -0.358 0.000 1.085 49 I CA 1.561 62.645 61.300 -0.361 0.000 1.347 49 I CB -1.589 36.117 38.000 -0.490 0.000 1.044 49 I HN 0.320 nan 8.210 nan 0.000 0.408 50 D N 0.943 121.066 120.400 -0.461 0.000 2.116 50 D HA -0.191 4.450 4.640 0.001 0.000 0.193 50 D C 2.081 178.004 176.300 -0.629 0.000 0.998 50 D CA 1.207 54.893 54.000 -0.524 0.000 0.836 50 D CB -0.186 40.300 40.800 -0.525 0.000 0.951 50 D HN 0.404 nan 8.370 nan 0.000 0.449 51 E N 0.105 120.061 120.200 -0.406 0.000 2.152 51 E HA -0.067 4.284 4.350 0.001 0.000 0.192 51 E C 2.280 178.776 176.600 -0.173 0.000 0.983 51 E CA 0.309 56.543 56.400 -0.277 0.000 0.818 51 E CB -0.309 29.333 29.700 -0.096 0.000 0.758 51 E HN 0.429 nan 8.360 nan 0.000 0.467 52 M N 0.713 120.212 119.600 -0.167 0.000 2.149 52 M HA -0.172 4.308 4.480 0.001 0.000 0.261 52 M C 2.152 178.396 176.300 -0.094 0.000 1.064 52 M CA 1.548 56.779 55.300 -0.115 0.000 1.102 52 M CB -0.252 32.277 32.600 -0.119 0.000 1.369 52 M HN -0.032 nan 8.290 nan 0.000 0.408 53 K N -0.715 119.601 120.400 -0.140 0.000 2.057 53 K HA -0.131 4.189 4.320 0.001 0.000 0.206 53 K C 1.693 178.321 176.600 0.046 0.000 1.050 53 K CA 1.347 57.591 56.287 -0.072 0.000 0.935 53 K CB -0.363 32.077 32.500 -0.100 0.000 0.715 53 K HN 0.543 nan 8.250 nan 0.000 0.439 54 H N 0.044 119.094 119.070 -0.034 0.000 2.352 54 H HA -0.112 4.445 4.556 0.001 0.000 0.299 54 H C 2.210 177.529 175.328 -0.015 0.000 1.097 54 H CA 0.680 56.718 56.048 -0.017 0.000 1.311 54 H CB -0.004 29.755 29.762 -0.006 0.000 1.377 54 H HN 0.280 nan 8.280 nan 0.000 0.504 55 A N 1.061 123.942 122.820 0.102 0.000 1.883 55 A HA -0.254 4.066 4.320 0.001 0.000 0.217 55 A C 2.023 179.624 177.584 0.027 0.000 1.186 55 A CA 1.982 54.044 52.037 0.043 0.000 0.624 55 A CB -0.506 18.497 19.000 0.005 0.000 0.822 55 A HN 0.393 nan 8.150 nan 0.000 0.444 56 D N -0.442 119.968 120.400 0.017 0.000 2.106 56 D HA -0.171 4.469 4.640 0.001 0.000 0.191 56 D C 1.934 178.246 176.300 0.020 0.000 0.997 56 D CA 1.806 55.811 54.000 0.010 0.000 0.834 56 D CB -0.179 40.620 40.800 -0.001 0.000 0.956 56 D HN 0.477 nan 8.370 nan 0.000 0.448 57 K N -0.472 119.948 120.400 0.033 0.000 2.097 57 K HA -0.064 4.256 4.320 0.001 0.000 0.206 57 K C 2.355 178.972 176.600 0.030 0.000 1.049 57 K CA 0.658 56.962 56.287 0.028 0.000 0.933 57 K CB -0.121 32.400 32.500 0.034 0.000 0.717 57 K HN 0.216 nan 8.250 nan 0.000 0.442 58 L N 0.668 121.912 121.223 0.035 0.000 2.046 58 L HA -0.209 4.131 4.340 0.001 0.000 0.208 58 L C 2.304 179.193 176.870 0.033 0.000 1.077 58 L CA 1.249 56.108 54.840 0.032 0.000 0.747 58 L CB -0.391 41.687 42.059 0.031 0.000 0.896 58 L HN 0.171 nan 8.230 nan 0.000 0.432 59 I N -0.409 120.177 120.570 0.027 0.000 2.252 59 I HA -0.258 3.912 4.170 0.001 0.000 0.245 59 I C 2.465 178.603 176.117 0.036 0.000 1.102 59 I CA 1.268 62.583 61.300 0.024 0.000 1.385 59 I CB -0.286 37.721 38.000 0.013 0.000 1.064 59 I HN 0.281 nan 8.210 nan 0.000 0.414 60 E N 0.421 120.642 120.200 0.034 0.000 2.085 60 E HA -0.293 4.058 4.350 0.001 0.000 0.194 60 E C 2.202 178.854 176.600 0.088 0.000 0.994 60 E CA 1.144 57.571 56.400 0.045 0.000 0.801 60 E CB -0.214 29.497 29.700 0.019 0.000 0.743 60 E HN 0.262 nan 8.360 nan 0.000 0.453 61 R N 1.350 121.900 120.500 0.083 0.000 2.081 61 R HA -0.089 4.251 4.340 0.001 0.000 0.235 61 R C 2.088 178.482 176.300 0.156 0.000 1.131 61 R CA 1.168 57.352 56.100 0.139 0.000 0.960 61 R CB -0.466 29.889 30.300 0.092 0.000 0.856 61 R HN 0.165 nan 8.270 nan 0.000 0.436 62 I N 0.016 120.639 120.570 0.088 0.000 2.163 62 I HA -0.287 3.884 4.170 0.001 0.000 0.243 62 I C 1.706 177.855 176.117 0.054 0.000 1.085 62 I CA 0.839 62.172 61.300 0.055 0.000 1.347 62 I CB -0.341 37.677 38.000 0.030 0.000 1.044 62 I HN 0.165 nan 8.210 nan 0.000 0.408 63 L N -0.008 121.257 121.223 0.069 0.000 2.042 63 L HA -0.242 4.098 4.340 0.001 0.000 0.210 63 L C 2.429 179.358 176.870 0.099 0.000 1.076 63 L CA 1.906 56.785 54.840 0.065 0.000 0.749 63 L CB -1.502 40.597 42.059 0.068 0.000 0.893 63 L HN 0.235 nan 8.230 nan 0.000 0.432 64 F N 0.262 120.212 119.950 0.001 0.000 2.161 64 F HA -0.197 4.331 4.527 0.001 0.000 0.300 64 F C 2.005 177.807 175.800 0.003 0.000 1.089 64 F CA 1.393 59.395 58.000 0.003 0.000 1.282 64 F CB -0.242 38.761 39.000 0.005 0.000 1.010 64 F HN 0.012 nan 8.300 nan 0.000 0.485 65 L N 0.157 121.282 121.223 -0.164 0.000 2.612 65 L HA 0.067 4.407 4.340 0.001 0.000 0.230 65 L C 0.457 177.227 176.870 -0.166 0.000 1.140 65 L CA 0.456 55.143 54.840 -0.255 0.000 0.896 65 L CB -0.586 41.422 42.059 -0.085 0.000 1.065 65 L HN 0.121 nan 8.230 nan 0.000 0.447 66 E N -0.028 120.099 120.200 -0.122 0.000 2.759 66 E HA -0.136 4.215 4.350 0.001 0.000 0.280 66 E C 0.351 176.921 176.600 -0.051 0.000 1.009 66 E CA 0.696 57.046 56.400 -0.082 0.000 0.849 66 E CB -1.221 28.418 29.700 -0.103 0.000 1.415 66 E HN 0.540 nan 8.360 nan 0.000 0.412 67 G N -0.553 108.227 108.800 -0.033 0.000 2.601 67 G HA2 0.709 4.669 3.960 0.001 0.000 0.317 67 G HA3 0.709 4.669 3.960 0.001 0.000 0.317 67 G C -0.586 174.305 174.900 -0.015 0.000 1.246 67 G CA -0.906 44.179 45.100 -0.025 0.000 1.012 67 G HN 0.074 nan 8.290 nan 0.000 0.494 68 L N 1.150 122.363 121.223 -0.016 0.000 2.276 68 L HA 0.320 4.660 4.340 0.001 0.000 0.286 68 L C -2.281 174.582 176.870 -0.011 0.000 1.024 68 L CA -1.660 53.173 54.840 -0.013 0.000 0.826 68 L CB 1.975 44.024 42.059 -0.016 0.000 1.211 68 L HN 0.233 nan 8.230 nan 0.000 0.422 69 P HA 0.013 nan 4.420 nan 0.000 0.267 69 P C -0.707 176.587 177.300 -0.011 0.000 1.205 69 P CA -0.147 62.950 63.100 -0.005 0.000 0.765 69 P CB 0.437 32.137 31.700 0.000 0.000 0.828 70 N N 3.298 121.989 118.700 -0.014 0.000 2.500 70 N HA 0.142 4.883 4.740 0.001 0.000 0.236 70 N C -0.344 175.155 175.510 -0.019 0.000 1.022 70 N CA -0.129 52.910 53.050 -0.018 0.000 0.935 70 N CB -0.043 38.431 38.487 -0.021 0.000 1.147 70 N HN 0.154 nan 8.380 nan 0.000 0.512 71 L N 2.681 123.892 121.223 -0.020 0.000 2.769 71 L HA 0.270 4.610 4.340 0.001 0.000 0.240 71 L C 1.806 178.660 176.870 -0.027 0.000 1.163 71 L CA 0.122 54.947 54.840 -0.024 0.000 0.962 71 L CB 0.290 42.334 42.059 -0.025 0.000 1.258 71 L HN 0.465 nan 8.230 nan 0.000 0.513 72 Q N 0.173 119.958 119.800 -0.025 0.000 2.163 72 Q HA 0.023 4.363 4.340 0.001 0.000 0.198 72 Q C -0.106 175.878 176.000 -0.025 0.000 0.954 72 Q CA 1.077 56.865 55.803 -0.024 0.000 0.851 72 Q CB 0.400 29.125 28.738 -0.022 0.000 0.928 72 Q HN 0.261 nan 8.270 nan 0.000 0.459 73 D N 0.852 121.237 120.400 -0.025 0.000 2.313 73 D HA 0.220 4.860 4.640 0.001 0.000 0.239 73 D C -1.062 175.222 176.300 -0.028 0.000 1.142 73 D CA -0.236 53.749 54.000 -0.025 0.000 0.847 73 D CB 1.195 41.980 40.800 -0.024 0.000 1.082 73 D HN 0.118 nan 8.370 nan 0.000 0.480 74 L N 2.889 124.094 121.223 -0.029 0.000 2.295 74 L HA 0.486 4.827 4.340 0.001 0.000 0.281 74 L C 0.695 177.547 176.870 -0.030 0.000 1.018 74 L CA -0.373 54.447 54.840 -0.034 0.000 0.841 74 L CB 1.162 43.199 42.059 -0.038 0.000 1.218 74 L HN 0.367 nan 8.230 nan 0.000 0.424 75 G N 2.842 111.625 108.800 -0.029 0.000 2.661 75 G HA2 0.027 3.988 3.960 0.001 0.000 0.272 75 G HA3 0.027 3.988 3.960 0.001 0.000 0.272 75 G C -0.503 174.382 174.900 -0.025 0.000 1.296 75 G CA -0.569 44.517 45.100 -0.023 0.000 0.998 75 G HN 0.653 nan 8.290 nan 0.000 0.553 76 K N -0.590 119.800 120.400 -0.018 0.000 2.383 76 K HA 0.246 4.566 4.320 0.001 0.000 0.286 76 K C -0.217 176.371 176.600 -0.019 0.000 1.051 76 K CA -0.326 55.953 56.287 -0.015 0.000 0.974 76 K CB 0.265 32.763 32.500 -0.004 0.000 0.968 76 K HN 0.080 nan 8.250 nan 0.000 0.475 77 L N 5.669 126.875 121.223 -0.028 0.000 2.367 77 L HA 0.196 4.537 4.340 0.001 0.000 0.275 77 L C -0.155 176.708 176.870 -0.011 0.000 1.129 77 L CA 0.332 55.148 54.840 -0.040 0.000 0.839 77 L CB 0.388 42.412 42.059 -0.059 0.000 1.133 77 L HN 0.539 nan 8.230 nan 0.000 0.453 78 L N 5.370 126.598 121.223 0.009 0.000 2.315 78 L HA 0.342 4.682 4.340 0.001 0.000 0.278 78 L C -0.406 176.529 176.870 0.107 0.000 1.088 78 L CA -0.365 54.512 54.840 0.062 0.000 0.899 78 L CB 0.143 42.258 42.059 0.093 0.000 1.277 78 L HN 0.350 nan 8.230 nan 0.000 0.431 79 I N 2.486 123.118 120.570 0.102 0.000 2.304 79 I HA 0.326 4.497 4.170 0.001 0.000 0.291 79 I C 1.013 177.270 176.117 0.234 0.000 1.018 79 I CA 0.003 61.423 61.300 0.200 0.000 1.260 79 I CB 1.190 39.233 38.000 0.072 0.000 1.390 79 I HN 0.422 nan 8.210 nan 0.000 0.475 80 G N 5.000 113.982 108.800 0.303 0.000 2.504 80 G HA2 0.384 4.344 3.960 0.001 0.000 0.288 80 G HA3 0.384 4.344 3.960 0.001 0.000 0.288 80 G C 0.530 175.465 174.900 0.060 0.000 1.182 80 G CA -0.309 44.834 45.100 0.071 0.000 0.894 80 G HN 0.776 nan 8.290 nan 0.000 0.521 81 E N -1.087 119.156 120.200 0.072 0.000 2.526 81 E HA 0.115 4.466 4.350 0.001 0.000 0.208 81 E C 0.009 176.710 176.600 0.168 0.000 0.997 81 E CA -0.351 56.131 56.400 0.137 0.000 0.961 81 E CB 0.057 29.815 29.700 0.098 0.000 1.030 81 E HN 0.486 nan 8.360 nan 0.000 0.483 82 N N -0.718 118.040 118.700 0.097 0.000 2.934 82 N HA -0.018 4.723 4.740 0.001 0.000 0.253 82 N C 0.567 176.138 175.510 0.102 0.000 1.466 82 N CA -0.046 53.020 53.050 0.027 0.000 0.858 82 N CB 1.095 39.541 38.487 -0.069 0.000 1.459 82 N HN -0.136 nan 8.380 nan 0.000 0.532 83 T N -2.035 112.637 114.554 0.196 0.000 2.746 83 T HA -0.239 4.111 4.350 0.001 0.000 0.267 83 T C 1.337 176.189 174.700 0.253 0.000 1.039 83 T CA 2.063 64.433 62.100 0.449 0.000 1.142 83 T CB -0.377 68.943 68.868 0.754 0.000 0.866 83 T HN 0.597 nan 8.240 nan 0.000 0.444 84 Q N 0.202 120.062 119.800 0.099 0.000 2.119 84 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 84 Q C 2.377 178.388 176.000 0.018 0.000 0.972 84 Q CA 1.654 57.469 55.803 0.020 0.000 0.847 84 Q CB -0.149 28.575 28.738 -0.023 0.000 0.903 84 Q HN 0.766 nan 8.270 nan 0.000 0.433 85 E N -0.371 119.839 120.200 0.018 0.000 2.106 85 E HA -0.171 4.179 4.350 0.001 0.000 0.192 85 E C 1.922 178.518 176.600 -0.006 0.000 0.984 85 E CA 0.978 57.383 56.400 0.010 0.000 0.806 85 E CB 0.049 29.757 29.700 0.012 0.000 0.750 85 E HN 0.412 nan 8.360 nan 0.000 0.458 86 M N 0.088 119.635 119.600 -0.087 0.000 2.117 86 M HA -0.167 4.313 4.480 0.001 0.000 0.262 86 M C 2.201 178.479 176.300 -0.037 0.000 1.065 86 M CA 1.247 56.338 55.300 -0.349 0.000 1.114 86 M CB -0.111 31.981 32.600 -0.847 0.000 1.361 86 M HN 0.143 nan 8.290 nan 0.000 0.408 87 L N -0.524 120.768 121.223 0.114 0.000 2.056 87 L HA -0.223 4.118 4.340 0.001 0.000 0.207 87 L C 2.671 179.574 176.870 0.056 0.000 1.078 87 L CA 1.132 56.045 54.840 0.122 0.000 0.749 87 L CB -0.627 41.452 42.059 0.034 0.000 0.901 87 L HN 0.274 nan 8.230 nan 0.000 0.433 88 Q N -0.359 119.460 119.800 0.032 0.000 2.124 88 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 88 Q C 2.313 178.355 176.000 0.070 0.000 0.977 88 Q CA 2.031 57.850 55.803 0.026 0.000 0.850 88 Q CB -0.558 28.188 28.738 0.012 0.000 0.901 88 Q HN 0.505 nan 8.270 nan 0.000 0.429 89 C N 0.587 119.954 119.300 0.111 0.000 2.425 89 C HA -0.113 4.348 4.460 0.001 0.000 0.277 89 C C 2.077 177.202 174.990 0.225 0.000 1.280 89 C CA 0.890 60.011 59.018 0.171 0.000 1.744 89 C CB -0.947 26.944 27.740 0.251 0.000 1.989 89 C HN 0.564 nan 8.230 nan 0.000 0.491 90 D N 0.387 120.947 120.400 0.267 0.000 2.117 90 D HA -0.078 4.562 4.640 0.001 0.000 0.198 90 D C 1.915 178.312 176.300 0.162 0.000 0.982 90 D CA 0.702 54.895 54.000 0.323 0.000 0.828 90 D CB -0.458 40.470 40.800 0.213 0.000 0.967 90 D HN 0.273 nan 8.370 nan 0.000 0.464 91 L N 1.128 122.390 121.223 0.066 0.000 2.017 91 L HA -0.102 4.238 4.340 0.001 0.000 0.208 91 L C 1.549 178.451 176.870 0.053 0.000 1.073 91 L CA 1.671 56.518 54.840 0.012 0.000 0.745 91 L CB -0.852 41.196 42.059 -0.018 0.000 0.894 91 L HN -0.078 nan 8.230 nan 0.000 0.432 92 N N -0.324 118.418 118.700 0.069 0.000 2.104 92 N HA -0.215 4.525 4.740 0.001 0.000 0.190 92 N C 1.849 177.411 175.510 0.086 0.000 1.024 92 N CA 1.658 54.748 53.050 0.068 0.000 0.853 92 N CB -0.562 37.964 38.487 0.065 0.000 1.008 92 N HN 0.302 nan 8.380 nan 0.000 0.424 93 L N 1.993 123.290 121.223 0.124 0.000 2.017 93 L HA -0.113 4.227 4.340 0.001 0.000 0.208 93 L C 2.042 178.999 176.870 0.144 0.000 1.073 93 L CA 1.665 56.585 54.840 0.132 0.000 0.745 93 L CB -0.433 41.728 42.059 0.171 0.000 0.894 93 L HN 0.070 nan 8.230 nan 0.000 0.432 94 E N -0.399 119.906 120.200 0.174 0.000 2.110 94 E HA -0.215 4.136 4.350 0.001 0.000 0.193 94 E C 2.322 178.987 176.600 0.109 0.000 0.988 94 E CA 1.401 57.901 56.400 0.167 0.000 0.804 94 E CB -0.384 29.397 29.700 0.134 0.000 0.745 94 E HN 0.516 nan 8.360 nan 0.000 0.458 95 L N 0.806 122.077 121.223 0.080 0.000 2.046 95 L HA -0.200 4.141 4.340 0.001 0.000 0.208 95 L C 2.570 179.476 176.870 0.059 0.000 1.077 95 L CA 1.231 56.107 54.840 0.059 0.000 0.747 95 L CB -0.400 41.686 42.059 0.044 0.000 0.896 95 L HN 0.060 nan 8.230 nan 0.000 0.432 96 K N 0.860 121.297 120.400 0.062 0.000 2.057 96 K HA -0.151 4.169 4.320 0.001 0.000 0.207 96 K C 1.995 178.630 176.600 0.059 0.000 1.049 96 K CA 1.761 58.080 56.287 0.054 0.000 0.931 96 K CB -0.419 32.111 32.500 0.050 0.000 0.714 96 K HN 0.198 nan 8.250 nan 0.000 0.440 97 A N -0.376 122.489 122.820 0.074 0.000 1.933 97 A HA -0.135 4.186 4.320 0.001 0.000 0.218 97 A C 2.384 180.009 177.584 0.069 0.000 1.175 97 A CA 2.215 54.298 52.037 0.077 0.000 0.628 97 A CB -1.180 17.884 19.000 0.106 0.000 0.814 97 A HN 0.471 nan 8.150 nan 0.000 0.444 98 T N -1.166 113.430 114.554 0.071 0.000 2.904 98 T HA -0.060 4.290 4.350 0.001 0.000 0.267 98 T C 1.976 176.704 174.700 0.046 0.000 1.059 98 T CA 1.567 63.703 62.100 0.059 0.000 1.137 98 T CB -0.147 68.760 68.868 0.065 0.000 0.879 98 T HN 0.560 nan 8.240 nan 0.000 0.467 99 K N 0.460 120.888 120.400 0.047 0.000 2.057 99 K HA -0.107 4.214 4.320 0.001 0.000 0.206 99 K C 1.750 178.378 176.600 0.047 0.000 1.050 99 K CA 1.516 57.828 56.287 0.043 0.000 0.935 99 K CB 0.006 32.531 32.500 0.042 0.000 0.715 99 K HN 0.187 nan 8.250 nan 0.000 0.439 100 D N 0.802 121.235 120.400 0.054 0.000 2.144 100 D HA -0.155 4.486 4.640 0.001 0.000 0.199 100 D C 1.841 178.174 176.300 0.056 0.000 0.984 100 D CA 0.639 54.681 54.000 0.070 0.000 0.834 100 D CB -0.072 40.771 40.800 0.071 0.000 0.955 100 D HN 0.087 nan 8.370 nan 0.000 0.465 101 L N 1.047 122.292 121.223 0.037 0.000 2.017 101 L HA -0.108 4.232 4.340 0.001 0.000 0.208 101 L C 2.366 179.232 176.870 -0.007 0.000 1.073 101 L CA 1.495 56.342 54.840 0.012 0.000 0.745 101 L CB -0.769 41.298 42.059 0.014 0.000 0.894 101 L HN -0.032 nan 8.230 nan 0.000 0.432 102 R N -0.544 119.960 120.500 0.006 0.000 2.091 102 R HA -0.190 4.151 4.340 0.001 0.000 0.238 102 R C 2.075 178.363 176.300 -0.021 0.000 1.136 102 R CA 1.659 57.759 56.100 -0.001 0.000 0.959 102 R CB -0.268 30.040 30.300 0.014 0.000 0.856 102 R HN 0.522 nan 8.270 nan 0.000 0.437 103 E N 0.146 120.339 120.200 -0.012 0.000 2.106 103 E HA -0.144 4.206 4.350 0.001 0.000 0.192 103 E C 2.021 178.486 176.600 -0.224 0.000 0.984 103 E CA 1.005 57.389 56.400 -0.026 0.000 0.806 103 E CB -0.069 29.683 29.700 0.086 0.000 0.750 103 E HN 0.365 nan 8.360 nan 0.000 0.458 104 A N 1.271 123.923 122.820 -0.281 0.000 1.930 104 A HA -0.146 4.174 4.320 0.001 0.000 0.217 104 A C 2.163 179.586 177.584 -0.268 0.000 1.175 104 A CA 0.931 52.647 52.037 -0.535 0.000 0.627 104 A CB -0.500 18.373 19.000 -0.212 0.000 0.815 104 A HN 0.119 nan 8.150 nan 0.000 0.443 105 I N -0.460 120.035 120.570 -0.124 0.000 2.226 105 I HA -0.213 3.958 4.170 0.001 0.000 0.245 105 I C 2.351 178.442 176.117 -0.044 0.000 1.100 105 I CA 1.021 62.288 61.300 -0.055 0.000 1.374 105 I CB -0.395 37.593 38.000 -0.020 0.000 1.057 105 I HN 0.147 nan 8.210 nan 0.000 0.413 106 V N 0.550 120.433 119.914 -0.051 0.000 2.250 106 V HA -0.401 3.719 4.120 0.001 0.000 0.250 106 V C 2.466 178.525 176.094 -0.058 0.000 1.060 106 V CA 2.585 64.862 62.300 -0.039 0.000 1.030 106 V CB -0.970 30.835 31.823 -0.030 0.000 0.643 106 V HN 0.487 nan 8.190 nan 0.000 0.445 107 H N -1.338 117.631 119.070 -0.167 0.000 2.353 107 H HA -0.185 4.371 4.556 0.001 0.000 0.300 107 H C 2.334 177.583 175.328 -0.132 0.000 1.090 107 H CA 2.267 58.227 56.048 -0.146 0.000 1.327 107 H CB -0.189 29.446 29.762 -0.211 0.000 1.383 107 H HN 0.462 nan 8.280 nan 0.000 0.508 108 C N 0.351 119.667 119.300 0.027 0.000 2.413 108 C HA -0.127 4.333 4.460 0.001 0.000 0.276 108 C C 2.634 177.561 174.990 -0.104 0.000 1.248 108 C CA 1.445 60.449 59.018 -0.024 0.000 1.742 108 C CB -0.637 27.089 27.740 -0.024 0.000 2.017 108 C HN 0.674 nan 8.230 nan 0.000 0.481 109 E N 0.871 121.036 120.200 -0.059 0.000 2.077 109 E HA -0.231 4.119 4.350 0.001 0.000 0.193 109 E C 2.257 178.806 176.600 -0.085 0.000 0.989 109 E CA 1.574 57.964 56.400 -0.017 0.000 0.800 109 E CB -0.494 29.240 29.700 0.057 0.000 0.746 109 E HN 0.744 nan 8.360 nan 0.000 0.452 110 Q N 0.107 119.811 119.800 -0.159 0.000 2.119 110 Q HA -0.092 4.248 4.340 0.001 0.000 0.201 110 Q C 1.686 177.436 176.000 -0.416 0.000 0.972 110 Q CA 1.785 57.443 55.803 -0.242 0.000 0.847 110 Q CB 0.099 28.666 28.738 -0.285 0.000 0.903 110 Q HN 0.349 nan 8.270 nan 0.000 0.433 111 V N -2.720 116.971 119.914 -0.372 0.000 3.577 111 V HA 0.128 4.249 4.120 0.001 0.000 0.294 111 V C -0.353 175.455 176.094 -0.477 0.000 1.317 111 V CA 0.131 62.178 62.300 -0.421 0.000 1.169 111 V CB -0.762 30.960 31.823 -0.169 0.000 1.011 111 V HN 0.437 nan 8.190 nan 0.000 0.426 112 H N -0.348 118.499 119.070 -0.372 0.000 2.862 112 H HA -0.158 4.398 4.556 0.001 0.000 0.290 112 H C 0.316 175.169 175.328 -0.790 0.000 1.211 112 H CA 1.214 56.767 56.048 -0.823 0.000 1.140 112 H CB -2.043 27.496 29.762 -0.373 0.000 1.341 112 H HN 0.746 nan 8.280 nan 0.000 0.392 113 D N 0.250 120.415 120.400 -0.392 0.000 2.563 113 D HA 0.093 4.734 4.640 0.001 0.000 0.222 113 D C 0.838 177.056 176.300 -0.136 0.000 1.145 113 D CA -0.348 53.546 54.000 -0.176 0.000 1.001 113 D CB -0.471 40.293 40.800 -0.060 0.000 1.049 113 D HN 0.246 nan 8.370 nan 0.000 0.515 114 Y N 0.846 121.194 120.300 0.080 0.000 2.439 114 Y HA -0.091 4.459 4.550 0.001 0.000 0.292 114 Y C 2.309 178.236 175.900 0.044 0.000 1.130 114 Y CA 0.256 58.390 58.100 0.057 0.000 1.254 114 Y CB -0.173 38.317 38.460 0.049 0.000 1.000 114 Y HN 0.209 nan 8.280 nan 0.000 0.554 115 V N -1.450 118.572 119.914 0.180 0.000 2.488 115 V HA -0.193 3.927 4.120 0.001 0.000 0.246 115 V C 2.112 178.258 176.094 0.086 0.000 1.046 115 V CA 1.881 64.252 62.300 0.119 0.000 1.053 115 V CB -0.602 31.286 31.823 0.108 0.000 0.679 115 V HN 0.308 nan 8.190 nan 0.000 0.458 116 S N -0.239 115.508 115.700 0.079 0.000 2.383 116 S HA -0.184 4.286 4.470 0.001 0.000 0.227 116 S C 2.058 176.683 174.600 0.042 0.000 1.026 116 S CA 1.509 59.742 58.200 0.055 0.000 0.981 116 S CB -0.332 62.895 63.200 0.045 0.000 0.818 116 S HN 0.569 nan 8.310 nan 0.000 0.472 117 R N 1.479 122.013 120.500 0.057 0.000 2.083 117 R HA -0.171 4.169 4.340 0.001 0.000 0.237 117 R C 1.933 178.263 176.300 0.050 0.000 1.137 117 R CA 1.945 58.079 56.100 0.058 0.000 0.951 117 R CB -0.405 29.962 30.300 0.112 0.000 0.851 117 R HN 0.229 nan 8.270 nan 0.000 0.434 118 D N 0.294 120.732 120.400 0.063 0.000 2.117 118 D HA -0.169 4.471 4.640 0.001 0.000 0.198 118 D C 1.968 178.279 176.300 0.018 0.000 0.982 118 D CA 0.888 54.913 54.000 0.042 0.000 0.828 118 D CB -0.161 40.666 40.800 0.045 0.000 0.967 118 D HN 0.281 nan 8.370 nan 0.000 0.464 119 L N 0.075 121.307 121.223 0.016 0.000 2.013 119 L HA -0.209 4.131 4.340 0.001 0.000 0.212 119 L C 2.365 179.217 176.870 -0.029 0.000 1.073 119 L CA 1.263 56.101 54.840 -0.004 0.000 0.753 119 L CB -0.266 41.796 42.059 0.005 0.000 0.890 119 L HN 0.156 nan 8.230 nan 0.000 0.432 120 L N -0.315 120.897 121.223 -0.020 0.000 2.109 120 L HA -0.208 4.132 4.340 0.001 0.000 0.207 120 L C 2.946 179.793 176.870 -0.037 0.000 1.086 120 L CA 1.353 56.172 54.840 -0.036 0.000 0.760 120 L CB -0.602 41.445 42.059 -0.020 0.000 0.910 120 L HN 0.203 nan 8.230 nan 0.000 0.437 121 K N -0.421 119.970 120.400 -0.015 0.000 2.148 121 K HA -0.169 4.151 4.320 0.001 0.000 0.204 121 K C 1.492 178.082 176.600 -0.016 0.000 1.050 121 K CA 1.685 57.968 56.287 -0.007 0.000 0.942 121 K CB -0.517 31.989 32.500 0.011 0.000 0.724 121 K HN 0.376 nan 8.250 nan 0.000 0.446 122 D N 0.543 120.927 120.400 -0.026 0.000 2.117 122 D HA 0.008 4.648 4.640 0.001 0.000 0.198 122 D C 1.983 178.231 176.300 -0.088 0.000 0.982 122 D CA 1.729 55.710 54.000 -0.032 0.000 0.828 122 D CB -0.251 40.534 40.800 -0.024 0.000 0.967 122 D HN 0.456 nan 8.370 nan 0.000 0.464 123 I N 0.490 120.951 120.570 -0.182 0.000 2.226 123 I HA -0.242 3.929 4.170 0.001 0.000 0.245 123 I C 2.360 178.373 176.117 -0.173 0.000 1.100 123 I CA 0.499 61.566 61.300 -0.388 0.000 1.374 123 I CB -0.132 37.602 38.000 -0.442 0.000 1.057 123 I HN 0.012 nan 8.210 nan 0.000 0.413 124 L N 1.084 122.262 121.223 -0.075 0.000 2.046 124 L HA -0.233 4.107 4.340 0.001 0.000 0.208 124 L C 2.451 179.338 176.870 0.028 0.000 1.077 124 L CA 1.963 56.799 54.840 -0.006 0.000 0.747 124 L CB -0.703 41.357 42.059 0.002 0.000 0.896 124 L HN 0.252 nan 8.230 nan 0.000 0.432 125 E N -1.213 119.000 120.200 0.021 0.000 2.085 125 E HA -0.270 4.081 4.350 0.001 0.000 0.194 125 E C 2.248 178.897 176.600 0.081 0.000 0.994 125 E CA 1.405 57.833 56.400 0.047 0.000 0.801 125 E CB -0.225 29.498 29.700 0.039 0.000 0.743 125 E HN 0.597 nan 8.360 nan 0.000 0.453 126 S N -0.032 115.721 115.700 0.089 0.000 2.383 126 S HA -0.135 4.336 4.470 0.001 0.000 0.227 126 S C 1.703 176.431 174.600 0.214 0.000 1.026 126 S CA 1.073 59.373 58.200 0.168 0.000 0.981 126 S CB -0.239 63.120 63.200 0.265 0.000 0.818 126 S HN 0.282 nan 8.310 nan 0.000 0.472 127 E N 1.472 121.787 120.200 0.191 0.000 2.106 127 E HA -0.120 4.231 4.350 0.001 0.000 0.192 127 E C 2.029 178.743 176.600 0.190 0.000 0.984 127 E CA 1.073 57.607 56.400 0.224 0.000 0.806 127 E CB -0.468 29.338 29.700 0.177 0.000 0.750 127 E HN 0.746 nan 8.360 nan 0.000 0.458 128 E N 1.051 121.332 120.200 0.135 0.000 2.077 128 E HA -0.179 4.172 4.350 0.001 0.000 0.193 128 E C 2.047 178.729 176.600 0.136 0.000 0.989 128 E CA 0.840 57.308 56.400 0.113 0.000 0.800 128 E CB -0.088 29.660 29.700 0.080 0.000 0.746 128 E HN 0.381 nan 8.360 nan 0.000 0.452 129 E N 0.090 120.384 120.200 0.158 0.000 2.058 129 E HA -0.227 4.124 4.350 0.001 0.000 0.194 129 E C 2.115 178.876 176.600 0.269 0.000 0.997 129 E CA 1.089 57.600 56.400 0.185 0.000 0.801 129 E CB -0.218 29.583 29.700 0.169 0.000 0.746 129 E HN 0.396 nan 8.360 nan 0.000 0.450 130 H N 0.213 119.384 119.070 0.169 0.000 2.353 130 H HA -0.096 4.460 4.556 0.001 0.000 0.300 130 H C 2.230 177.680 175.328 0.203 0.000 1.090 130 H CA 1.049 57.217 56.048 0.200 0.000 1.327 130 H CB 0.106 29.974 29.762 0.177 0.000 1.383 130 H HN 0.123 nan 8.280 nan 0.000 0.508 131 I N 0.560 121.206 120.570 0.126 0.000 2.226 131 I HA -0.262 3.909 4.170 0.001 0.000 0.245 131 I C 2.371 178.506 176.117 0.030 0.000 1.100 131 I CA 1.421 62.735 61.300 0.023 0.000 1.374 131 I CB -0.235 37.794 38.000 0.048 0.000 1.057 131 I HN 0.323 nan 8.210 nan 0.000 0.413 132 D N 0.273 120.725 120.400 0.086 0.000 2.104 132 D HA -0.288 4.352 4.640 0.001 0.000 0.194 132 D C 2.085 178.428 176.300 0.072 0.000 0.994 132 D CA 1.512 55.556 54.000 0.073 0.000 0.830 132 D CB -0.244 40.616 40.800 0.101 0.000 0.959 132 D HN 0.401 nan 8.370 nan 0.000 0.452 133 Y N 0.404 120.726 120.300 0.036 0.000 2.097 133 Y HA -0.205 4.345 4.550 0.001 0.000 0.282 133 Y C 1.981 177.841 175.900 -0.066 0.000 1.152 133 Y CA 1.370 59.476 58.100 0.010 0.000 1.136 133 Y CB -0.522 37.998 38.460 0.100 0.000 0.975 133 Y HN -0.012 nan 8.280 nan 0.000 0.498 134 L N 0.974 122.069 121.223 -0.214 0.000 2.017 134 L HA -0.191 4.149 4.340 0.001 0.000 0.208 134 L C 2.395 179.094 176.870 -0.285 0.000 1.073 134 L CA 1.936 56.578 54.840 -0.330 0.000 0.745 134 L CB -1.343 40.590 42.059 -0.209 0.000 0.894 134 L HN 0.376 nan 8.230 nan 0.000 0.432 135 E N -1.455 118.639 120.200 -0.178 0.000 2.072 135 E HA -0.165 4.185 4.350 0.001 0.000 0.191 135 E C 1.962 178.461 176.600 -0.168 0.000 0.985 135 E CA 1.562 57.878 56.400 -0.140 0.000 0.801 135 E CB -0.029 29.625 29.700 -0.078 0.000 0.750 135 E HN 0.463 nan 8.360 nan 0.000 0.452 136 T N 1.425 115.873 114.554 -0.176 0.000 2.720 136 T HA -0.177 4.173 4.350 0.001 0.000 0.268 136 T C 1.744 176.289 174.700 -0.258 0.000 1.037 136 T CA 1.093 63.090 62.100 -0.173 0.000 1.144 136 T CB -0.131 68.667 68.868 -0.117 0.000 0.864 136 T HN 0.085 nan 8.240 nan 0.000 0.444 137 Q N 0.610 120.156 119.800 -0.423 0.000 2.050 137 Q HA 0.018 4.359 4.340 0.001 0.000 0.202 137 Q C 2.430 178.096 176.000 -0.557 0.000 0.980 137 Q CA 0.880 56.368 55.803 -0.525 0.000 0.840 137 Q CB -0.925 27.412 28.738 -0.668 0.000 0.898 137 Q HN 0.351 nan 8.270 nan 0.000 0.424 138 L N 0.505 121.490 121.223 -0.396 0.000 1.997 138 L HA -0.150 4.190 4.340 0.001 0.000 0.216 138 L C 2.394 179.118 176.870 -0.243 0.000 1.074 138 L CA 2.336 57.001 54.840 -0.292 0.000 0.763 138 L CB -1.821 40.122 42.059 -0.193 0.000 0.890 138 L HN 0.345 nan 8.230 nan 0.000 0.434 139 G N -1.091 107.592 108.800 -0.195 0.000 2.440 139 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 139 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 139 G C 1.761 176.577 174.900 -0.139 0.000 1.154 139 G CA 0.923 45.941 45.100 -0.136 0.000 0.767 139 G HN 0.371 nan 8.290 nan 0.000 0.552 140 L N -0.020 121.095 121.223 -0.179 0.000 2.141 140 L HA 0.066 4.407 4.340 0.001 0.000 0.209 140 L C 2.810 179.591 176.870 -0.148 0.000 1.094 140 L CA 0.336 55.110 54.840 -0.110 0.000 0.763 140 L CB -0.241 41.814 42.059 -0.007 0.000 0.908 140 L HN 0.205 nan 8.230 nan 0.000 0.437 141 I N -0.660 119.700 120.570 -0.350 0.000 2.208 141 I HA -0.301 3.869 4.170 0.001 0.000 0.245 141 I C 2.621 178.665 176.117 -0.121 0.000 1.097 141 I CA 1.026 62.158 61.300 -0.280 0.000 1.363 141 I CB -0.239 37.530 38.000 -0.385 0.000 1.051 141 I HN 0.355 nan 8.210 nan 0.000 0.413 142 Q N 0.857 120.588 119.800 -0.115 0.000 2.084 142 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 142 Q C 2.158 178.132 176.000 -0.043 0.000 0.978 142 Q CA 1.563 57.324 55.803 -0.069 0.000 0.844 142 Q CB -0.294 28.403 28.738 -0.068 0.000 0.898 142 Q HN 0.533 nan 8.270 nan 0.000 0.426 143 K N 0.152 120.529 120.400 -0.038 0.000 2.116 143 K HA -0.034 4.286 4.320 0.001 0.000 0.203 143 K C 2.027 178.629 176.600 0.003 0.000 1.052 143 K CA 1.237 57.514 56.287 -0.015 0.000 0.952 143 K CB 0.213 32.706 32.500 -0.011 0.000 0.729 143 K HN 0.190 nan 8.250 nan 0.000 0.446 144 V N -2.841 117.084 119.914 0.020 0.000 3.661 144 V HA 0.379 4.499 4.120 0.001 0.000 0.271 144 V C 0.459 176.576 176.094 0.039 0.000 1.315 144 V CA 0.206 62.530 62.300 0.040 0.000 1.072 144 V CB -0.193 31.674 31.823 0.074 0.000 0.830 144 V HN 0.295 nan 8.190 nan 0.000 0.443 145 G N 0.397 109.212 108.800 0.026 0.000 2.719 145 G HA2 -0.113 3.848 3.960 0.001 0.000 0.686 145 G HA3 -0.113 3.848 3.960 0.001 0.000 0.686 145 G C -0.363 174.566 174.900 0.050 0.000 1.201 145 G CA -0.091 45.022 45.100 0.021 0.000 0.768 145 G HN 0.782 nan 8.290 nan 0.000 0.629 146 L N 0.819 122.058 121.223 0.028 0.000 2.046 146 L HA 0.063 4.403 4.340 0.001 0.000 0.208 146 L C 2.482 179.401 176.870 0.083 0.000 1.077 146 L CA 3.106 57.974 54.840 0.048 0.000 0.747 146 L CB -0.582 41.482 42.059 0.008 0.000 0.896 146 L HN 0.819 nan 8.230 nan 0.000 0.432 147 E N -0.771 119.455 120.200 0.043 0.000 2.072 147 E HA -0.189 4.161 4.350 0.001 0.000 0.191 147 E C 1.919 178.537 176.600 0.031 0.000 0.985 147 E CA 1.087 57.503 56.400 0.028 0.000 0.801 147 E CB -0.155 29.548 29.700 0.005 0.000 0.750 147 E HN 0.506 nan 8.360 nan 0.000 0.452 148 N N 0.390 119.113 118.700 0.039 0.000 2.120 148 N HA -0.187 4.554 4.740 0.001 0.000 0.188 148 N C 1.605 177.148 175.510 0.055 0.000 1.024 148 N CA 0.947 54.016 53.050 0.032 0.000 0.852 148 N CB -0.432 38.077 38.487 0.036 0.000 1.003 148 N HN 0.237 nan 8.380 nan 0.000 0.424 149 Y N 1.460 121.765 120.300 0.009 0.000 2.181 149 Y HA -0.090 4.461 4.550 0.001 0.000 0.288 149 Y C 2.112 178.068 175.900 0.093 0.000 1.146 149 Y CA 1.402 59.527 58.100 0.043 0.000 1.164 149 Y CB -0.319 38.126 38.460 -0.025 0.000 0.982 149 Y HN -0.007 nan 8.280 nan 0.000 0.515 150 L N -0.005 121.255 121.223 0.063 0.000 2.056 150 L HA -0.239 4.101 4.340 0.001 0.000 0.207 150 L C 2.667 179.496 176.870 -0.069 0.000 1.078 150 L CA 1.759 56.597 54.840 -0.002 0.000 0.749 150 L CB -0.840 41.249 42.059 0.050 0.000 0.901 150 L HN 0.297 nan 8.230 nan 0.000 0.433 151 Q N 0.184 119.944 119.800 -0.066 0.000 2.096 151 Q HA -0.250 4.090 4.340 0.001 0.000 0.208 151 Q C 2.101 177.997 176.000 -0.172 0.000 0.993 151 Q CA 2.341 58.079 55.803 -0.108 0.000 0.862 151 Q CB -0.029 28.665 28.738 -0.074 0.000 0.915 151 Q HN 0.388 nan 8.270 nan 0.000 0.416 152 S N -0.675 114.909 115.700 -0.193 0.000 2.561 152 S HA -0.053 4.417 4.470 0.001 0.000 0.225 152 S C 0.170 174.412 174.600 -0.595 0.000 0.977 152 S CA 0.457 58.462 58.200 -0.326 0.000 0.926 152 S CB -0.053 62.949 63.200 -0.330 0.000 0.769 152 S HN 0.462 nan 8.310 nan 0.000 0.533 153 H N -0.598 118.267 119.070 -0.341 0.000 2.486 153 H HA 0.409 4.965 4.556 0.001 0.000 0.284 153 H C 1.312 176.514 175.328 -0.211 0.000 1.103 153 H CA -0.131 55.733 56.048 -0.305 0.000 1.089 153 H CB 0.085 29.576 29.762 -0.453 0.000 1.603 153 H HN 0.235 nan 8.280 nan 0.000 0.557 154 M N -0.361 119.129 119.600 -0.183 0.000 2.216 154 M HA 0.040 4.520 4.480 0.001 0.000 0.264 154 M C -0.112 176.079 176.300 -0.182 0.000 1.080 154 M CA 1.453 56.619 55.300 -0.223 0.000 1.153 154 M CB 0.385 32.740 32.600 -0.408 0.000 1.356 154 M HN 0.305 nan 8.290 nan 0.000 0.432 155 H N 0.549 119.588 119.070 -0.053 0.000 2.457 155 H HA 0.283 4.839 4.556 0.001 0.000 0.335 155 H C -0.671 174.621 175.328 -0.060 0.000 1.115 155 H CA -1.000 55.021 56.048 -0.045 0.000 1.219 155 H CB 1.157 30.891 29.762 -0.047 0.000 1.471 155 H HN 0.236 nan 8.280 nan 0.000 0.491 156 E N 0.000 120.254 120.200 0.090 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.415 56.400 0.025 0.000 0.976 156 E CB 0.000 29.710 29.700 0.016 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440