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 3is7_1_L 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 3.955 3.960 -0.008 0.000 0.244 3 G C 0.000 174.884 174.900 -0.027 0.000 0.946 3 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 4 D N 0.267 120.665 120.400 -0.004 0.000 2.414 4 D HA 0.334 4.969 4.640 -0.008 0.000 0.242 4 D C 1.615 177.943 176.300 0.048 0.000 1.129 4 D CA 0.261 54.276 54.000 0.026 0.000 0.885 4 D CB 1.481 42.305 40.800 0.040 0.000 1.198 4 D HN 0.307 nan 8.370 nan 0.000 0.437 5 K N 3.100 123.524 120.400 0.040 0.000 2.062 5 K HA -0.092 4.223 4.320 -0.008 0.000 0.205 5 K C 1.777 178.388 176.600 0.017 0.000 1.051 5 K CA 1.570 57.867 56.287 0.017 0.000 0.941 5 K CB -0.254 32.244 32.500 -0.003 0.000 0.719 5 K HN 0.539 nan 8.250 nan 0.000 0.440 6 K N -0.045 120.380 120.400 0.042 0.000 2.103 6 K HA 0.040 4.355 4.320 -0.008 0.000 0.204 6 K C 2.072 178.735 176.600 0.106 0.000 1.052 6 K CA 1.228 57.486 56.287 -0.049 0.000 0.945 6 K CB -0.254 32.078 32.500 -0.280 0.000 0.722 6 K HN 0.116 nan 8.250 nan 0.000 0.443 7 V N 1.602 121.692 119.914 0.292 0.000 2.287 7 V HA -0.288 3.827 4.120 -0.008 0.000 0.248 7 V C 2.073 178.265 176.094 0.164 0.000 1.053 7 V CA 1.777 64.251 62.300 0.290 0.000 1.027 7 V CB -0.344 31.578 31.823 0.165 0.000 0.646 7 V HN 0.296 nan 8.190 nan 0.000 0.447 8 I N -0.546 120.077 120.570 0.088 0.000 2.208 8 I HA -0.337 3.828 4.170 -0.008 0.000 0.245 8 I C 2.660 178.794 176.117 0.029 0.000 1.097 8 I CA 1.677 63.007 61.300 0.050 0.000 1.363 8 I CB -0.423 37.590 38.000 0.021 0.000 1.051 8 I HN 0.368 nan 8.210 nan 0.000 0.413 9 Q N -0.267 119.524 119.800 -0.016 0.000 2.096 9 Q HA -0.236 4.100 4.340 -0.008 0.000 0.204 9 Q C 2.314 178.259 176.000 -0.091 0.000 0.982 9 Q CA 1.476 57.228 55.803 -0.086 0.000 0.850 9 Q CB -0.215 28.416 28.738 -0.178 0.000 0.901 9 Q HN 0.566 nan 8.270 nan 0.000 0.422 10 H N 0.339 119.402 119.070 -0.012 0.000 2.319 10 H HA -0.113 4.439 4.556 -0.007 0.000 0.299 10 H C 2.210 177.547 175.328 0.015 0.000 1.092 10 H CA 1.338 57.387 56.048 0.003 0.000 1.302 10 H CB -0.189 29.590 29.762 0.029 0.000 1.373 10 H HN 0.238 nan 8.280 nan 0.000 0.497 11 L N 0.487 121.801 121.223 0.152 0.000 2.012 11 L HA -0.197 4.138 4.340 -0.008 0.000 0.210 11 L C 2.387 179.295 176.870 0.063 0.000 1.073 11 L CA 0.987 55.885 54.840 0.095 0.000 0.748 11 L CB -0.418 41.689 42.059 0.081 0.000 0.891 11 L HN 0.231 nan 8.230 nan 0.000 0.431 12 N N 0.225 118.949 118.700 0.041 0.000 2.223 12 N HA -0.195 4.540 4.740 -0.008 0.000 0.185 12 N C 1.793 177.311 175.510 0.012 0.000 1.016 12 N CA 1.094 54.155 53.050 0.018 0.000 0.863 12 N CB -0.028 38.459 38.487 -0.000 0.000 0.983 12 N HN 0.327 nan 8.380 nan 0.000 0.429 13 K N 0.662 121.069 120.400 0.013 0.000 2.057 13 K HA -0.039 4.277 4.320 -0.008 0.000 0.206 13 K C 1.786 178.406 176.600 0.033 0.000 1.050 13 K CA 0.734 57.029 56.287 0.014 0.000 0.935 13 K CB 0.097 32.603 32.500 0.010 0.000 0.715 13 K HN -0.013 nan 8.250 nan 0.000 0.439 14 I N 1.575 122.177 120.570 0.053 0.000 2.226 14 I HA -0.241 3.925 4.170 -0.008 0.000 0.245 14 I C 2.376 178.515 176.117 0.036 0.000 1.100 14 I CA 0.802 62.130 61.300 0.047 0.000 1.374 14 I CB -1.188 36.842 38.000 0.050 0.000 1.057 14 I HN 0.267 nan 8.210 nan 0.000 0.413 15 L N 1.764 123.008 121.223 0.035 0.000 2.013 15 L HA -0.122 4.213 4.340 -0.008 0.000 0.212 15 L C 2.438 179.316 176.870 0.014 0.000 1.073 15 L CA 2.382 57.239 54.840 0.028 0.000 0.753 15 L CB -1.315 40.759 42.059 0.025 0.000 0.890 15 L HN 0.226 nan 8.230 nan 0.000 0.432 16 G N -0.864 107.941 108.800 0.007 0.000 2.440 16 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.218 16 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.218 16 G C 1.424 176.319 174.900 -0.008 0.000 1.154 16 G CA 0.887 45.984 45.100 -0.005 0.000 0.767 16 G HN 0.487 nan 8.290 nan 0.000 0.552 17 N N 0.865 119.567 118.700 0.003 0.000 2.166 17 N HA -0.070 4.665 4.740 -0.008 0.000 0.186 17 N C 2.135 177.641 175.510 -0.007 0.000 1.019 17 N CA 1.048 54.099 53.050 0.002 0.000 0.856 17 N CB -0.217 38.283 38.487 0.022 0.000 0.993 17 N HN 0.339 nan 8.380 nan 0.000 0.426 18 E N 0.881 121.088 120.200 0.012 0.000 2.072 18 E HA -0.062 4.283 4.350 -0.008 0.000 0.191 18 E C 2.263 178.847 176.600 -0.026 0.000 0.985 18 E CA 0.384 56.796 56.400 0.020 0.000 0.801 18 E CB -0.349 29.389 29.700 0.064 0.000 0.750 18 E HN 0.389 nan 8.360 nan 0.000 0.452 19 L N 0.618 121.824 121.223 -0.028 0.000 2.042 19 L HA -0.192 4.143 4.340 -0.008 0.000 0.210 19 L C 2.576 179.398 176.870 -0.081 0.000 1.076 19 L CA 1.009 55.819 54.840 -0.049 0.000 0.749 19 L CB -0.481 41.555 42.059 -0.038 0.000 0.893 19 L HN 0.090 nan 8.230 nan 0.000 0.432 20 I N -0.211 120.307 120.570 -0.086 0.000 2.202 20 I HA -0.272 3.894 4.170 -0.008 0.000 0.242 20 I C 2.837 178.822 176.117 -0.220 0.000 1.091 20 I CA 1.157 62.387 61.300 -0.117 0.000 1.368 20 I CB -0.498 37.450 38.000 -0.087 0.000 1.058 20 I HN 0.198 nan 8.210 nan 0.000 0.410 21 A N 1.117 123.769 122.820 -0.280 0.000 1.908 21 A HA -0.195 4.120 4.320 -0.008 0.000 0.218 21 A C 2.300 179.516 177.584 -0.613 0.000 1.181 21 A CA 1.559 53.202 52.037 -0.656 0.000 0.627 21 A CB -0.876 17.867 19.000 -0.429 0.000 0.818 21 A HN 0.367 nan 8.150 nan 0.000 0.445 22 I N 0.012 120.439 120.570 -0.238 0.000 2.118 22 I HA -0.325 3.840 4.170 -0.008 0.000 0.241 22 I C 2.191 178.277 176.117 -0.052 0.000 1.070 22 I CA 1.764 63.008 61.300 -0.093 0.000 1.327 22 I CB -0.445 37.520 38.000 -0.058 0.000 1.034 22 I HN 0.309 nan 8.210 nan 0.000 0.405 23 N N 0.131 118.772 118.700 -0.098 0.000 2.216 23 N HA -0.204 4.531 4.740 -0.008 0.000 0.183 23 N C 1.717 177.186 175.510 -0.068 0.000 1.017 23 N CA 0.903 53.919 53.050 -0.057 0.000 0.861 23 N CB -0.312 38.126 38.487 -0.082 0.000 0.986 23 N HN 0.424 nan 8.380 nan 0.000 0.428 24 Q N -0.594 119.094 119.800 -0.187 0.000 2.046 24 Q HA -0.142 4.194 4.340 -0.008 0.000 0.200 24 Q C 1.172 177.058 176.000 -0.190 0.000 0.975 24 Q CA 1.252 56.889 55.803 -0.277 0.000 0.836 24 Q CB -0.074 28.479 28.738 -0.307 0.000 0.896 24 Q HN 0.349 nan 8.270 nan 0.000 0.428 25 Y N -0.719 119.569 120.300 -0.021 0.000 2.242 25 Y HA -0.135 4.411 4.550 -0.006 0.000 0.291 25 Y C 1.934 177.892 175.900 0.097 0.000 1.137 25 Y CA 0.450 58.608 58.100 0.096 0.000 1.181 25 Y CB -0.897 37.652 38.460 0.148 0.000 0.989 25 Y HN 0.201 nan 8.280 nan 0.000 0.527 26 F N -0.187 119.838 119.950 0.124 0.000 2.186 26 F HA -0.160 4.364 4.527 -0.005 0.000 0.299 26 F C 2.203 178.027 175.800 0.041 0.000 1.090 26 F CA 0.895 58.946 58.000 0.085 0.000 1.307 26 F CB -0.345 38.677 39.000 0.035 0.000 1.019 26 F HN 0.046 nan 8.300 nan 0.000 0.489 27 L N -0.263 121.045 121.223 0.142 0.000 2.072 27 L HA -0.172 4.163 4.340 -0.008 0.000 0.205 27 L C 2.250 179.082 176.870 -0.063 0.000 1.079 27 L CA 2.025 56.877 54.840 0.020 0.000 0.752 27 L CB -1.161 40.871 42.059 -0.045 0.000 0.906 27 L HN 0.207 nan 8.230 nan 0.000 0.436 28 H N -1.805 117.194 119.070 -0.119 0.000 2.387 28 H HA -0.136 4.416 4.556 -0.007 0.000 0.299 28 H C 2.417 177.566 175.328 -0.299 0.000 1.090 28 H CA 1.065 56.894 56.048 -0.365 0.000 1.332 28 H CB 0.152 29.713 29.762 -0.335 0.000 1.386 28 H HN 0.487 nan 8.280 nan 0.000 0.516 29 S N 0.578 116.328 115.700 0.083 0.000 2.356 29 S HA -0.164 4.301 4.470 -0.008 0.000 0.223 29 S C 2.141 176.721 174.600 -0.033 0.000 1.032 29 S CA 1.086 59.361 58.200 0.124 0.000 1.005 29 S CB 0.080 63.273 63.200 -0.012 0.000 0.867 29 S HN 0.202 nan 8.310 nan 0.000 0.449 30 R N 0.601 120.997 120.500 -0.172 0.000 2.148 30 R HA 0.271 4.606 4.340 -0.008 0.000 0.223 30 R C 2.292 178.458 176.300 -0.223 0.000 1.088 30 R CA 1.228 57.226 56.100 -0.170 0.000 0.985 30 R CB -0.684 29.540 30.300 -0.127 0.000 0.880 30 R HN 0.528 nan 8.270 nan 0.000 0.451 31 M N -1.713 117.678 119.600 -0.348 0.000 2.099 31 M HA -0.157 4.318 4.480 -0.008 0.000 0.262 31 M C 1.431 177.268 176.300 -0.773 0.000 1.067 31 M CA 1.315 56.190 55.300 -0.708 0.000 1.124 31 M CB -0.272 31.785 32.600 -0.906 0.000 1.353 31 M HN 0.147 nan 8.290 nan 0.000 0.410 32 W N 1.386 122.462 121.300 -0.374 0.000 2.338 32 W HA -0.138 4.518 4.660 -0.007 0.000 0.304 32 W C 2.038 178.528 176.519 -0.047 0.000 1.212 32 W CA 1.315 58.595 57.345 -0.108 0.000 1.264 32 W CB -1.418 28.059 29.460 0.028 0.000 1.142 32 W HN 0.430 nan 8.180 nan 0.000 0.512 33 N N 0.159 118.930 118.700 0.118 0.000 2.084 33 N HA -0.217 4.518 4.740 -0.008 0.000 0.190 33 N C 1.347 176.880 175.510 0.037 0.000 1.030 33 N CA 1.604 54.690 53.050 0.060 0.000 0.849 33 N CB -0.573 37.906 38.487 -0.013 0.000 1.012 33 N HN -0.016 nan 8.380 nan 0.000 0.423 34 D N 0.273 120.633 120.400 -0.065 0.000 2.158 34 D HA -0.188 4.447 4.640 -0.008 0.000 0.197 34 D C 1.005 177.375 176.300 0.117 0.000 0.995 34 D CA 1.062 55.032 54.000 -0.050 0.000 0.846 34 D CB -0.027 40.658 40.800 -0.191 0.000 0.941 34 D HN 0.327 nan 8.370 nan 0.000 0.456 35 W N 0.178 121.535 121.300 0.095 0.000 3.180 35 W HA 0.412 5.068 4.660 -0.007 0.000 0.254 35 W C 1.625 178.198 176.519 0.090 0.000 1.318 35 W CA 0.753 58.156 57.345 0.097 0.000 1.608 35 W CB -0.707 28.836 29.460 0.138 0.000 1.124 35 W HN 0.230 nan 8.180 nan 0.000 0.694 36 G N 0.949 109.912 108.800 0.272 0.000 2.160 36 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.251 36 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.251 36 G C 0.046 175.045 174.900 0.165 0.000 1.008 36 G CA -0.140 45.068 45.100 0.180 0.000 0.724 36 G HN 0.230 nan 8.290 nan 0.000 0.514 37 L N 0.126 121.490 121.223 0.234 0.000 2.556 37 L HA 0.321 4.657 4.340 -0.008 0.000 0.245 37 L C 1.809 178.743 176.870 0.107 0.000 1.174 37 L CA -0.568 54.364 54.840 0.153 0.000 1.117 37 L CB 0.387 42.562 42.059 0.192 0.000 1.409 37 L HN 0.108 nan 8.230 nan 0.000 0.411 38 K N 0.477 120.925 120.400 0.080 0.000 2.148 38 K HA -0.142 4.173 4.320 -0.008 0.000 0.204 38 K C 2.016 178.649 176.600 0.056 0.000 1.050 38 K CA 1.014 57.344 56.287 0.071 0.000 0.942 38 K CB 0.099 32.640 32.500 0.068 0.000 0.724 38 K HN 0.388 nan 8.250 nan 0.000 0.446 39 R N 1.184 121.707 120.500 0.038 0.000 2.075 39 R HA -0.034 4.302 4.340 -0.008 0.000 0.232 39 R C 2.262 178.616 176.300 0.091 0.000 1.126 39 R CA 0.807 56.937 56.100 0.049 0.000 0.963 39 R CB -0.135 30.147 30.300 -0.031 0.000 0.858 39 R HN 0.111 nan 8.270 nan 0.000 0.435 40 L N -0.389 120.825 121.223 -0.015 0.000 2.046 40 L HA -0.118 4.217 4.340 -0.008 0.000 0.208 40 L C 2.490 179.352 176.870 -0.014 0.000 1.077 40 L CA 1.530 56.200 54.840 -0.284 0.000 0.747 40 L CB -0.646 40.758 42.059 -1.091 0.000 0.896 40 L HN 0.440 nan 8.230 nan 0.000 0.432 41 G N -0.787 108.088 108.800 0.125 0.000 2.421 41 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.216 41 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.216 41 G C 1.727 176.702 174.900 0.125 0.000 1.171 41 G CA 0.799 46.030 45.100 0.217 0.000 0.775 41 G HN 0.485 nan 8.290 nan 0.000 0.543 42 A N 0.218 123.087 122.820 0.083 0.000 1.898 42 A HA -0.071 4.244 4.320 -0.008 0.000 0.216 42 A C 2.082 179.744 177.584 0.131 0.000 1.181 42 A CA 2.037 54.106 52.037 0.053 0.000 0.620 42 A CB -0.779 18.270 19.000 0.082 0.000 0.819 42 A HN 0.573 nan 8.150 nan 0.000 0.442 43 H N -0.749 118.378 119.070 0.096 0.000 2.326 43 H HA -0.118 4.433 4.556 -0.008 0.000 0.301 43 H C 2.060 177.392 175.328 0.006 0.000 1.081 43 H CA 1.952 58.033 56.048 0.055 0.000 1.334 43 H CB 0.007 29.747 29.762 -0.036 0.000 1.385 43 H HN 0.501 nan 8.280 nan 0.000 0.504 44 E N -0.475 119.872 120.200 0.245 0.000 2.153 44 E HA -0.218 4.127 4.350 -0.008 0.000 0.194 44 E C 1.944 178.602 176.600 0.097 0.000 0.988 44 E CA 1.228 57.773 56.400 0.241 0.000 0.811 44 E CB -0.495 29.513 29.700 0.514 0.000 0.746 44 E HN 0.666 nan 8.360 nan 0.000 0.466 45 Y N -0.037 120.200 120.300 -0.106 0.000 2.181 45 Y HA -0.243 4.302 4.550 -0.008 0.000 0.288 45 Y C 1.875 177.637 175.900 -0.229 0.000 1.146 45 Y CA 2.464 60.419 58.100 -0.242 0.000 1.164 45 Y CB -0.412 37.817 38.460 -0.385 0.000 0.982 45 Y HN 0.237 nan 8.280 nan 0.000 0.515 46 H N -0.318 118.673 119.070 -0.131 0.000 2.389 46 H HA -0.111 4.441 4.556 -0.008 0.000 0.299 46 H C 2.096 177.236 175.328 -0.314 0.000 1.081 46 H CA 1.349 57.234 56.048 -0.271 0.000 1.345 46 H CB 0.120 29.725 29.762 -0.262 0.000 1.393 46 H HN 0.349 nan 8.280 nan 0.000 0.520 47 E N 0.232 120.288 120.200 -0.240 0.000 2.085 47 E HA -0.196 4.149 4.350 -0.008 0.000 0.194 47 E C 2.377 178.960 176.600 -0.030 0.000 0.994 47 E CA 1.017 57.248 56.400 -0.281 0.000 0.801 47 E CB -0.386 28.968 29.700 -0.577 0.000 0.743 47 E HN 0.280 nan 8.360 nan 0.000 0.453 48 S N 0.597 116.335 115.700 0.064 0.000 2.353 48 S HA -0.142 4.323 4.470 -0.008 0.000 0.222 48 S C 2.029 176.622 174.600 -0.012 0.000 1.035 48 S CA 0.872 59.165 58.200 0.155 0.000 1.025 48 S CB -0.095 63.229 63.200 0.208 0.000 0.902 48 S HN 0.112 nan 8.310 nan 0.000 0.440 49 I N 2.035 122.492 120.570 -0.189 0.000 2.208 49 I HA -0.157 4.009 4.170 -0.008 0.000 0.245 49 I C 2.121 178.141 176.117 -0.161 0.000 1.097 49 I CA 1.534 62.710 61.300 -0.207 0.000 1.363 49 I CB -1.645 36.178 38.000 -0.294 0.000 1.051 49 I HN 0.311 nan 8.210 nan 0.000 0.413 50 D N 0.818 121.117 120.400 -0.168 0.000 2.123 50 D HA -0.175 4.460 4.640 -0.008 0.000 0.196 50 D C 2.163 178.249 176.300 -0.357 0.000 0.992 50 D CA 1.051 54.895 54.000 -0.259 0.000 0.833 50 D CB -0.090 40.589 40.800 -0.201 0.000 0.954 50 D HN 0.348 nan 8.370 nan 0.000 0.455 51 E N -0.008 120.142 120.200 -0.082 0.000 2.110 51 E HA -0.114 4.231 4.350 -0.008 0.000 0.193 51 E C 2.266 178.858 176.600 -0.013 0.000 0.988 51 E CA 0.526 56.959 56.400 0.055 0.000 0.804 51 E CB -0.263 29.524 29.700 0.146 0.000 0.745 51 E HN 0.441 nan 8.360 nan 0.000 0.458 52 M N 0.612 120.179 119.600 -0.054 0.000 2.149 52 M HA -0.175 4.300 4.480 -0.008 0.000 0.261 52 M C 2.165 178.427 176.300 -0.064 0.000 1.064 52 M CA 1.530 56.798 55.300 -0.053 0.000 1.102 52 M CB -0.292 32.270 32.600 -0.064 0.000 1.369 52 M HN -0.046 nan 8.290 nan 0.000 0.408 53 K N -0.604 119.714 120.400 -0.138 0.000 2.057 53 K HA -0.121 4.194 4.320 -0.008 0.000 0.206 53 K C 1.693 178.260 176.600 -0.056 0.000 1.050 53 K CA 1.392 57.603 56.287 -0.126 0.000 0.935 53 K CB -0.364 32.026 32.500 -0.184 0.000 0.715 53 K HN 0.514 nan 8.250 nan 0.000 0.439 54 H N 0.259 119.336 119.070 0.011 0.000 2.319 54 H HA -0.113 4.438 4.556 -0.009 0.000 0.299 54 H C 2.198 177.535 175.328 0.016 0.000 1.092 54 H CA 0.995 57.054 56.048 0.019 0.000 1.302 54 H CB -0.044 29.737 29.762 0.031 0.000 1.373 54 H HN 0.276 nan 8.280 nan 0.000 0.497 55 A N 0.952 123.848 122.820 0.127 0.000 1.908 55 A HA -0.263 4.052 4.320 -0.008 0.000 0.218 55 A C 2.056 179.668 177.584 0.048 0.000 1.181 55 A CA 1.987 54.065 52.037 0.068 0.000 0.627 55 A CB -0.475 18.544 19.000 0.033 0.000 0.818 55 A HN 0.449 nan 8.150 nan 0.000 0.445 56 D N -0.453 119.966 120.400 0.032 0.000 2.123 56 D HA -0.149 4.486 4.640 -0.008 0.000 0.196 56 D C 1.908 178.229 176.300 0.035 0.000 0.992 56 D CA 1.601 55.614 54.000 0.022 0.000 0.833 56 D CB -0.170 40.633 40.800 0.005 0.000 0.954 56 D HN 0.479 nan 8.370 nan 0.000 0.455 57 K N -0.401 120.031 120.400 0.052 0.000 2.057 57 K HA -0.035 4.280 4.320 -0.008 0.000 0.206 57 K C 2.395 179.030 176.600 0.058 0.000 1.050 57 K CA 0.503 56.823 56.287 0.055 0.000 0.935 57 K CB -0.089 32.457 32.500 0.076 0.000 0.715 57 K HN 0.224 nan 8.250 nan 0.000 0.439 58 L N 0.931 122.193 121.223 0.066 0.000 1.989 58 L HA -0.236 4.099 4.340 -0.008 0.000 0.211 58 L C 2.380 179.283 176.870 0.056 0.000 1.071 58 L CA 1.361 56.238 54.840 0.061 0.000 0.749 58 L CB -0.480 41.615 42.059 0.059 0.000 0.890 58 L HN 0.165 nan 8.230 nan 0.000 0.431 59 I N -0.342 120.256 120.570 0.047 0.000 2.208 59 I HA -0.316 3.849 4.170 -0.008 0.000 0.245 59 I C 2.459 178.607 176.117 0.052 0.000 1.097 59 I CA 1.475 62.799 61.300 0.041 0.000 1.363 59 I CB -0.323 37.694 38.000 0.028 0.000 1.051 59 I HN 0.308 nan 8.210 nan 0.000 0.413 60 E N 0.139 120.370 120.200 0.052 0.000 2.110 60 E HA -0.263 4.082 4.350 -0.008 0.000 0.193 60 E C 2.212 178.873 176.600 0.101 0.000 0.988 60 E CA 0.939 57.376 56.400 0.062 0.000 0.804 60 E CB -0.088 29.635 29.700 0.038 0.000 0.745 60 E HN 0.254 nan 8.360 nan 0.000 0.458 61 R N 1.265 121.825 120.500 0.099 0.000 2.066 61 R HA -0.071 4.264 4.340 -0.008 0.000 0.232 61 R C 2.048 178.448 176.300 0.166 0.000 1.131 61 R CA 1.130 57.319 56.100 0.148 0.000 0.955 61 R CB -0.502 29.863 30.300 0.108 0.000 0.851 61 R HN 0.116 nan 8.270 nan 0.000 0.432 62 I N 0.236 120.868 120.570 0.103 0.000 2.151 62 I HA -0.316 3.849 4.170 -0.008 0.000 0.243 62 I C 1.750 177.906 176.117 0.065 0.000 1.080 62 I CA 1.010 62.354 61.300 0.073 0.000 1.339 62 I CB -0.347 37.683 38.000 0.050 0.000 1.039 62 I HN 0.182 nan 8.210 nan 0.000 0.409 63 L N -0.241 121.030 121.223 0.079 0.000 2.093 63 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 63 L C 2.304 179.233 176.870 0.098 0.000 1.085 63 L CA 1.741 56.622 54.840 0.069 0.000 0.755 63 L CB -1.296 40.806 42.059 0.071 0.000 0.904 63 L HN 0.232 nan 8.230 nan 0.000 0.435 64 F N 0.142 120.099 119.950 0.012 0.000 2.134 64 F HA -0.180 4.342 4.527 -0.009 0.000 0.299 64 F C 1.961 177.768 175.800 0.012 0.000 1.097 64 F CA 1.401 59.408 58.000 0.012 0.000 1.264 64 F CB -0.286 38.722 39.000 0.014 0.000 1.001 64 F HN -0.005 nan 8.300 nan 0.000 0.479 65 L N 0.399 121.536 121.223 -0.142 0.000 2.650 65 L HA -0.002 4.333 4.340 -0.008 0.000 0.235 65 L C 0.495 177.264 176.870 -0.168 0.000 1.149 65 L CA 0.711 55.405 54.840 -0.243 0.000 0.887 65 L CB -0.923 41.104 42.059 -0.053 0.000 1.021 65 L HN 0.224 nan 8.230 nan 0.000 0.441 66 E N -0.521 119.603 120.200 -0.126 0.000 2.694 66 E HA -0.159 4.186 4.350 -0.008 0.000 0.272 66 E C 0.631 177.205 176.600 -0.043 0.000 1.040 66 E CA 0.425 56.777 56.400 -0.079 0.000 0.809 66 E CB -1.176 28.463 29.700 -0.101 0.000 1.389 66 E HN 0.619 nan 8.360 nan 0.000 0.413 67 G N -0.327 108.459 108.800 -0.023 0.000 2.531 67 G HA2 0.666 4.621 3.960 -0.008 0.000 0.313 67 G HA3 0.666 4.621 3.960 -0.008 0.000 0.313 67 G C -0.420 174.478 174.900 -0.003 0.000 1.238 67 G CA -0.825 44.269 45.100 -0.010 0.000 0.994 67 G HN 0.062 nan 8.290 nan 0.000 0.493 68 L N 1.488 122.709 121.223 -0.003 0.000 2.276 68 L HA 0.310 4.646 4.340 -0.008 0.000 0.286 68 L C -2.183 174.688 176.870 0.001 0.000 1.024 68 L CA -1.690 53.148 54.840 -0.002 0.000 0.826 68 L CB 2.062 44.117 42.059 -0.007 0.000 1.211 68 L HN 0.255 nan 8.230 nan 0.000 0.422 69 P HA 0.075 nan 4.420 nan 0.000 0.276 69 P C -0.792 176.508 177.300 0.000 0.000 1.235 69 P CA -0.322 62.783 63.100 0.008 0.000 0.772 69 P CB 0.570 32.278 31.700 0.013 0.000 0.871 70 N N 3.284 121.983 118.700 -0.002 0.000 2.462 70 N HA 0.133 4.868 4.740 -0.008 0.000 0.242 70 N C -0.214 175.291 175.510 -0.009 0.000 1.010 70 N CA -0.130 52.915 53.050 -0.008 0.000 0.939 70 N CB -0.011 38.469 38.487 -0.011 0.000 1.127 70 N HN 0.152 nan 8.380 nan 0.000 0.509 71 L N 2.809 124.026 121.223 -0.011 0.000 2.728 71 L HA 0.265 4.600 4.340 -0.008 0.000 0.238 71 L C 1.840 178.698 176.870 -0.020 0.000 1.143 71 L CA 0.189 55.020 54.840 -0.016 0.000 0.937 71 L CB 0.222 42.272 42.059 -0.016 0.000 1.225 71 L HN 0.508 nan 8.230 nan 0.000 0.507 72 Q N -0.065 119.724 119.800 -0.018 0.000 2.204 72 Q HA 0.032 4.367 4.340 -0.008 0.000 0.198 72 Q C -0.062 175.925 176.000 -0.021 0.000 0.946 72 Q CA 0.977 56.768 55.803 -0.020 0.000 0.859 72 Q CB 0.449 29.177 28.738 -0.017 0.000 0.946 72 Q HN 0.247 nan 8.270 nan 0.000 0.474 73 D N 1.009 121.397 120.400 -0.021 0.000 2.339 73 D HA 0.186 4.821 4.640 -0.008 0.000 0.241 73 D C -1.007 175.278 176.300 -0.024 0.000 1.183 73 D CA -0.189 53.798 54.000 -0.021 0.000 0.859 73 D CB 1.129 41.917 40.800 -0.020 0.000 1.067 73 D HN 0.123 nan 8.370 nan 0.000 0.484 74 L N 2.963 124.170 121.223 -0.026 0.000 2.276 74 L HA 0.466 4.801 4.340 -0.008 0.000 0.286 74 L C 0.736 177.589 176.870 -0.029 0.000 1.024 74 L CA -0.327 54.495 54.840 -0.031 0.000 0.826 74 L CB 1.225 43.262 42.059 -0.036 0.000 1.211 74 L HN 0.364 nan 8.230 nan 0.000 0.422 75 G N 3.451 112.234 108.800 -0.029 0.000 2.590 75 G HA2 0.032 3.987 3.960 -0.008 0.000 0.276 75 G HA3 0.032 3.987 3.960 -0.008 0.000 0.276 75 G C -0.470 174.414 174.900 -0.028 0.000 1.337 75 G CA -0.605 44.479 45.100 -0.025 0.000 1.030 75 G HN 0.660 nan 8.290 nan 0.000 0.534 76 K N -0.129 120.258 120.400 -0.022 0.000 2.312 76 K HA 0.194 4.509 4.320 -0.008 0.000 0.287 76 K C -0.507 176.077 176.600 -0.027 0.000 1.062 76 K CA -0.641 55.634 56.287 -0.020 0.000 0.934 76 K CB 0.363 32.858 32.500 -0.010 0.000 1.027 76 K HN 0.045 nan 8.250 nan 0.000 0.478 77 L N 5.517 126.718 121.223 -0.037 0.000 2.410 77 L HA 0.120 4.455 4.340 -0.008 0.000 0.273 77 L C 0.015 176.870 176.870 -0.026 0.000 1.152 77 L CA 0.388 55.197 54.840 -0.053 0.000 0.855 77 L CB 0.486 42.504 42.059 -0.068 0.000 1.129 77 L HN 0.456 nan 8.230 nan 0.000 0.463 78 L N 5.394 126.610 121.223 -0.011 0.000 2.287 78 L HA 0.391 4.727 4.340 -0.008 0.000 0.280 78 L C -0.475 176.443 176.870 0.079 0.000 1.055 78 L CA -0.399 54.465 54.840 0.039 0.000 0.863 78 L CB 0.399 42.498 42.059 0.068 0.000 1.245 78 L HN 0.327 nan 8.230 nan 0.000 0.432 79 I N 2.696 123.314 120.570 0.080 0.000 2.312 79 I HA 0.358 4.523 4.170 -0.008 0.000 0.290 79 I C 0.998 177.232 176.117 0.195 0.000 1.008 79 I CA -0.067 61.335 61.300 0.170 0.000 1.226 79 I CB 1.166 39.201 38.000 0.057 0.000 1.371 79 I HN 0.488 nan 8.210 nan 0.000 0.468 80 G N 4.585 113.537 108.800 0.252 0.000 2.562 80 G HA2 0.385 4.340 3.960 -0.008 0.000 0.275 80 G HA3 0.385 4.340 3.960 -0.008 0.000 0.275 80 G C 0.349 175.294 174.900 0.076 0.000 1.196 80 G CA -0.234 44.915 45.100 0.082 0.000 0.908 80 G HN 0.712 nan 8.290 nan 0.000 0.524 81 E N -0.905 119.347 120.200 0.088 0.000 2.447 81 E HA 0.091 4.436 4.350 -0.008 0.000 0.204 81 E C 0.135 176.855 176.600 0.199 0.000 0.977 81 E CA 0.039 56.523 56.400 0.141 0.000 0.950 81 E CB 0.459 30.213 29.700 0.089 0.000 0.975 81 E HN 0.646 nan 8.360 nan 0.000 0.496 82 N N -1.935 116.844 118.700 0.132 0.000 2.902 82 N HA 0.166 4.901 4.740 -0.008 0.000 0.268 82 N C 0.313 175.927 175.510 0.173 0.000 1.450 82 N CA -0.578 52.529 53.050 0.095 0.000 0.819 82 N CB 0.658 39.130 38.487 -0.025 0.000 1.540 82 N HN -0.364 nan 8.380 nan 0.000 0.545 83 T N -0.444 114.270 114.554 0.266 0.000 2.674 83 T HA -0.209 4.137 4.350 -0.008 0.000 0.265 83 T C 1.460 176.310 174.700 0.250 0.000 1.039 83 T CA 1.943 64.327 62.100 0.473 0.000 1.150 83 T CB -0.439 68.722 68.868 0.487 0.000 0.864 83 T HN 0.642 nan 8.240 nan 0.000 0.427 84 Q N 0.665 120.525 119.800 0.100 0.000 2.096 84 Q HA -0.153 4.182 4.340 -0.008 0.000 0.204 84 Q C 2.210 178.225 176.000 0.026 0.000 0.982 84 Q CA 1.591 57.403 55.803 0.016 0.000 0.850 84 Q CB -0.033 28.687 28.738 -0.030 0.000 0.901 84 Q HN 0.592 nan 8.270 nan 0.000 0.422 85 E N -0.381 119.839 120.200 0.033 0.000 2.072 85 E HA -0.194 4.151 4.350 -0.008 0.000 0.191 85 E C 2.037 178.647 176.600 0.016 0.000 0.985 85 E CA 1.354 57.770 56.400 0.026 0.000 0.801 85 E CB -0.113 29.605 29.700 0.030 0.000 0.750 85 E HN 0.467 nan 8.360 nan 0.000 0.452 86 M N 0.530 120.098 119.600 -0.053 0.000 2.108 86 M HA -0.200 4.275 4.480 -0.008 0.000 0.261 86 M C 2.291 178.594 176.300 0.005 0.000 1.066 86 M CA 1.467 56.593 55.300 -0.289 0.000 1.107 86 M CB -0.264 31.887 32.600 -0.748 0.000 1.356 86 M HN 0.089 nan 8.290 nan 0.000 0.406 87 L N -0.728 120.576 121.223 0.135 0.000 2.093 87 L HA -0.202 4.134 4.340 -0.008 0.000 0.208 87 L C 2.635 179.555 176.870 0.084 0.000 1.085 87 L CA 0.983 55.914 54.840 0.152 0.000 0.755 87 L CB -0.581 41.519 42.059 0.068 0.000 0.904 87 L HN 0.287 nan 8.230 nan 0.000 0.435 88 Q N -0.450 119.382 119.800 0.052 0.000 2.167 88 Q HA -0.160 4.175 4.340 -0.008 0.000 0.202 88 Q C 2.281 178.325 176.000 0.075 0.000 0.970 88 Q CA 1.762 57.588 55.803 0.039 0.000 0.855 88 Q CB -0.427 28.323 28.738 0.020 0.000 0.911 88 Q HN 0.473 nan 8.270 nan 0.000 0.438 89 C N 0.692 120.060 119.300 0.114 0.000 2.435 89 C HA -0.077 4.378 4.460 -0.008 0.000 0.279 89 C C 1.940 177.057 174.990 0.212 0.000 1.321 89 C CA 0.757 59.873 59.018 0.162 0.000 1.752 89 C CB -0.809 27.067 27.740 0.227 0.000 1.959 89 C HN 0.557 nan 8.230 nan 0.000 0.500 90 D N 0.595 121.155 120.400 0.267 0.000 2.117 90 D HA -0.087 4.549 4.640 -0.008 0.000 0.198 90 D C 1.912 178.301 176.300 0.149 0.000 0.982 90 D CA 0.765 54.960 54.000 0.325 0.000 0.828 90 D CB -0.527 40.465 40.800 0.320 0.000 0.967 90 D HN 0.274 nan 8.370 nan 0.000 0.464 91 L N 1.252 122.512 121.223 0.063 0.000 2.017 91 L HA -0.118 4.218 4.340 -0.008 0.000 0.208 91 L C 1.550 178.446 176.870 0.042 0.000 1.073 91 L CA 1.645 56.493 54.840 0.013 0.000 0.745 91 L CB -0.792 41.264 42.059 -0.004 0.000 0.894 91 L HN -0.094 nan 8.230 nan 0.000 0.432 92 N N -0.389 118.346 118.700 0.058 0.000 2.104 92 N HA -0.213 4.522 4.740 -0.008 0.000 0.190 92 N C 1.820 177.369 175.510 0.065 0.000 1.024 92 N CA 1.620 54.703 53.050 0.054 0.000 0.853 92 N CB -0.614 37.906 38.487 0.055 0.000 1.008 92 N HN 0.290 nan 8.380 nan 0.000 0.424 93 L N 1.878 123.157 121.223 0.093 0.000 2.042 93 L HA -0.112 4.223 4.340 -0.008 0.000 0.210 93 L C 1.956 178.888 176.870 0.104 0.000 1.076 93 L CA 1.752 56.650 54.840 0.096 0.000 0.749 93 L CB -0.461 41.673 42.059 0.124 0.000 0.893 93 L HN 0.090 nan 8.230 nan 0.000 0.432 94 E N -0.577 119.695 120.200 0.120 0.000 2.152 94 E HA -0.139 4.206 4.350 -0.008 0.000 0.192 94 E C 2.306 178.951 176.600 0.076 0.000 0.983 94 E CA 1.047 57.518 56.400 0.118 0.000 0.818 94 E CB -0.215 29.540 29.700 0.091 0.000 0.758 94 E HN 0.517 nan 8.360 nan 0.000 0.467 95 L N 0.836 122.092 121.223 0.055 0.000 2.083 95 L HA -0.187 4.148 4.340 -0.008 0.000 0.209 95 L C 2.525 179.420 176.870 0.042 0.000 1.083 95 L CA 1.126 55.991 54.840 0.042 0.000 0.752 95 L CB -0.388 41.690 42.059 0.032 0.000 0.899 95 L HN 0.034 nan 8.230 nan 0.000 0.433 96 K N 0.886 121.312 120.400 0.044 0.000 2.057 96 K HA -0.096 4.220 4.320 -0.008 0.000 0.206 96 K C 2.027 178.653 176.600 0.043 0.000 1.050 96 K CA 1.594 57.905 56.287 0.039 0.000 0.935 96 K CB -0.372 32.150 32.500 0.035 0.000 0.715 96 K HN 0.171 nan 8.250 nan 0.000 0.439 97 A N -0.271 122.581 122.820 0.054 0.000 1.902 97 A HA -0.160 4.155 4.320 -0.008 0.000 0.217 97 A C 2.413 180.026 177.584 0.048 0.000 1.181 97 A CA 2.330 54.400 52.037 0.055 0.000 0.623 97 A CB -1.333 17.714 19.000 0.078 0.000 0.818 97 A HN 0.495 nan 8.150 nan 0.000 0.443 98 T N -1.171 113.413 114.554 0.050 0.000 2.904 98 T HA -0.106 4.239 4.350 -0.008 0.000 0.267 98 T C 1.978 176.697 174.700 0.032 0.000 1.059 98 T CA 1.809 63.933 62.100 0.040 0.000 1.137 98 T CB -0.233 68.662 68.868 0.045 0.000 0.879 98 T HN 0.587 nan 8.240 nan 0.000 0.467 99 K N 0.374 120.794 120.400 0.033 0.000 2.026 99 K HA -0.139 4.176 4.320 -0.008 0.000 0.208 99 K C 1.836 178.456 176.600 0.034 0.000 1.048 99 K CA 2.008 58.313 56.287 0.031 0.000 0.929 99 K CB -0.127 32.391 32.500 0.030 0.000 0.713 99 K HN 0.225 nan 8.250 nan 0.000 0.439 100 D N 0.566 120.991 120.400 0.042 0.000 2.144 100 D HA -0.153 4.482 4.640 -0.008 0.000 0.199 100 D C 1.815 178.142 176.300 0.045 0.000 0.984 100 D CA 0.674 54.708 54.000 0.057 0.000 0.834 100 D CB -0.078 40.759 40.800 0.061 0.000 0.955 100 D HN 0.127 nan 8.370 nan 0.000 0.465 101 L N 0.863 122.103 121.223 0.028 0.000 2.056 101 L HA -0.068 4.267 4.340 -0.008 0.000 0.207 101 L C 2.286 179.151 176.870 -0.009 0.000 1.078 101 L CA 1.441 56.286 54.840 0.008 0.000 0.749 101 L CB -0.716 41.347 42.059 0.007 0.000 0.901 101 L HN 0.002 nan 8.230 nan 0.000 0.433 102 R N -0.510 119.990 120.500 0.000 0.000 2.075 102 R HA -0.150 4.186 4.340 -0.008 0.000 0.232 102 R C 2.035 178.319 176.300 -0.028 0.000 1.126 102 R CA 1.299 57.395 56.100 -0.007 0.000 0.963 102 R CB -0.254 30.050 30.300 0.006 0.000 0.858 102 R HN 0.483 nan 8.270 nan 0.000 0.435 103 E N 0.828 121.014 120.200 -0.023 0.000 2.077 103 E HA -0.169 4.176 4.350 -0.008 0.000 0.193 103 E C 2.127 178.584 176.600 -0.239 0.000 0.989 103 E CA 1.119 57.490 56.400 -0.047 0.000 0.800 103 E CB -0.150 29.577 29.700 0.045 0.000 0.746 103 E HN 0.368 nan 8.360 nan 0.000 0.452 104 A N 1.190 123.830 122.820 -0.301 0.000 1.940 104 A HA -0.192 4.123 4.320 -0.008 0.000 0.219 104 A C 2.171 179.604 177.584 -0.252 0.000 1.176 104 A CA 1.190 52.926 52.037 -0.502 0.000 0.631 104 A CB -0.552 18.347 19.000 -0.167 0.000 0.814 104 A HN 0.149 nan 8.150 nan 0.000 0.446 105 I N -0.965 119.530 120.570 -0.124 0.000 2.286 105 I HA -0.173 3.992 4.170 -0.008 0.000 0.245 105 I C 2.364 178.444 176.117 -0.061 0.000 1.104 105 I CA 0.738 62.000 61.300 -0.064 0.000 1.397 105 I CB -0.233 37.753 38.000 -0.024 0.000 1.072 105 I HN 0.151 nan 8.210 nan 0.000 0.417 106 V N 0.710 120.589 119.914 -0.059 0.000 2.250 106 V HA -0.396 3.719 4.120 -0.008 0.000 0.250 106 V C 2.546 178.619 176.094 -0.036 0.000 1.060 106 V CA 2.607 64.889 62.300 -0.031 0.000 1.030 106 V CB -0.826 30.990 31.823 -0.011 0.000 0.643 106 V HN 0.520 nan 8.190 nan 0.000 0.445 107 H N -0.970 118.000 119.070 -0.167 0.000 2.389 107 H HA -0.164 4.388 4.556 -0.008 0.000 0.299 107 H C 2.231 177.487 175.328 -0.120 0.000 1.081 107 H CA 2.200 58.168 56.048 -0.133 0.000 1.345 107 H CB -0.537 29.137 29.762 -0.147 0.000 1.393 107 H HN 0.476 nan 8.280 nan 0.000 0.520 108 C N 0.446 119.611 119.300 -0.226 0.000 2.413 108 C HA -0.106 4.349 4.460 -0.008 0.000 0.276 108 C C 2.651 177.472 174.990 -0.283 0.000 1.248 108 C CA 1.335 60.203 59.018 -0.250 0.000 1.742 108 C CB -0.702 26.968 27.740 -0.117 0.000 2.017 108 C HN 0.689 nan 8.230 nan 0.000 0.481 109 E N 1.116 121.221 120.200 -0.160 0.000 2.038 109 E HA -0.259 4.086 4.350 -0.008 0.000 0.195 109 E C 2.209 178.725 176.600 -0.140 0.000 1.000 109 E CA 1.873 58.232 56.400 -0.069 0.000 0.803 109 E CB -0.555 29.172 29.700 0.045 0.000 0.750 109 E HN 0.705 nan 8.360 nan 0.000 0.448 110 Q N -0.080 119.603 119.800 -0.194 0.000 2.112 110 Q HA -0.163 4.173 4.340 -0.008 0.000 0.206 110 Q C 1.876 177.581 176.000 -0.492 0.000 0.987 110 Q CA 2.366 58.022 55.803 -0.245 0.000 0.858 110 Q CB -0.128 28.505 28.738 -0.175 0.000 0.905 110 Q HN 0.372 nan 8.270 nan 0.000 0.420 111 V N -3.378 116.190 119.914 -0.575 0.000 3.633 111 V HA 0.139 4.254 4.120 -0.008 0.000 0.283 111 V C -0.308 175.441 176.094 -0.575 0.000 1.305 111 V CA 0.731 62.669 62.300 -0.604 0.000 1.153 111 V CB -1.192 30.356 31.823 -0.457 0.000 0.950 111 V HN 0.611 nan 8.190 nan 0.000 0.432 112 H N -0.698 118.075 119.070 -0.496 0.000 2.903 112 H HA -0.158 4.393 4.556 -0.008 0.000 0.285 112 H C 0.158 174.924 175.328 -0.935 0.000 1.231 112 H CA 0.699 56.184 56.048 -0.939 0.000 1.135 112 H CB -1.337 28.171 29.762 -0.423 0.000 1.328 112 H HN 0.649 nan 8.280 nan 0.000 0.388 113 D N 0.202 120.282 120.400 -0.535 0.000 2.564 113 D HA 0.063 4.698 4.640 -0.008 0.000 0.226 113 D C 0.604 176.783 176.300 -0.201 0.000 1.149 113 D CA -0.363 53.477 54.000 -0.266 0.000 0.994 113 D CB -0.196 40.518 40.800 -0.143 0.000 1.029 113 D HN 0.317 nan 8.370 nan 0.000 0.517 114 Y N 0.815 121.141 120.300 0.044 0.000 2.352 114 Y HA -0.119 4.426 4.550 -0.007 0.000 0.292 114 Y C 2.309 178.224 175.900 0.024 0.000 1.136 114 Y CA 0.341 58.458 58.100 0.029 0.000 1.227 114 Y CB -0.285 38.190 38.460 0.024 0.000 0.991 114 Y HN 0.212 nan 8.280 nan 0.000 0.545 115 V N -1.588 118.422 119.914 0.161 0.000 2.379 115 V HA -0.208 3.907 4.120 -0.008 0.000 0.245 115 V C 2.243 178.383 176.094 0.075 0.000 1.044 115 V CA 1.859 64.221 62.300 0.102 0.000 1.036 115 V CB -0.736 31.137 31.823 0.083 0.000 0.664 115 V HN 0.293 nan 8.190 nan 0.000 0.453 116 S N -0.303 115.438 115.700 0.067 0.000 2.356 116 S HA -0.211 4.254 4.470 -0.008 0.000 0.223 116 S C 2.136 176.760 174.600 0.040 0.000 1.032 116 S CA 1.644 59.875 58.200 0.053 0.000 1.005 116 S CB -0.412 62.815 63.200 0.045 0.000 0.867 116 S HN 0.514 nan 8.310 nan 0.000 0.449 117 R N 1.062 121.585 120.500 0.038 0.000 2.119 117 R HA -0.214 4.121 4.340 -0.008 0.000 0.246 117 R C 1.749 178.078 176.300 0.049 0.000 1.146 117 R CA 2.139 58.265 56.100 0.043 0.000 0.962 117 R CB -0.539 29.812 30.300 0.086 0.000 0.863 117 R HN 0.290 nan 8.270 nan 0.000 0.442 118 D N 0.215 120.654 120.400 0.064 0.000 2.117 118 D HA -0.143 4.493 4.640 -0.008 0.000 0.198 118 D C 1.996 178.315 176.300 0.032 0.000 0.982 118 D CA 0.894 54.923 54.000 0.049 0.000 0.828 118 D CB -0.090 40.740 40.800 0.051 0.000 0.967 118 D HN 0.288 nan 8.370 nan 0.000 0.464 119 L N -0.032 121.210 121.223 0.032 0.000 2.083 119 L HA -0.136 4.199 4.340 -0.008 0.000 0.209 119 L C 2.019 178.894 176.870 0.008 0.000 1.083 119 L CA 1.081 55.936 54.840 0.026 0.000 0.752 119 L CB -0.184 41.895 42.059 0.033 0.000 0.899 119 L HN 0.117 nan 8.230 nan 0.000 0.433 120 L N 0.113 121.341 121.223 0.009 0.000 2.093 120 L HA -0.212 4.124 4.340 -0.008 0.000 0.208 120 L C 2.783 179.643 176.870 -0.017 0.000 1.085 120 L CA 1.239 56.074 54.840 -0.008 0.000 0.755 120 L CB -0.662 41.395 42.059 -0.002 0.000 0.904 120 L HN 0.326 nan 8.230 nan 0.000 0.435 121 K N 0.334 120.734 120.400 0.000 0.000 2.057 121 K HA -0.208 4.107 4.320 -0.008 0.000 0.207 121 K C 1.511 178.108 176.600 -0.005 0.000 1.049 121 K CA 1.728 58.016 56.287 0.002 0.000 0.931 121 K CB -0.053 32.457 32.500 0.016 0.000 0.714 121 K HN 0.281 nan 8.250 nan 0.000 0.440 122 D N 0.975 121.373 120.400 -0.004 0.000 2.117 122 D HA -0.134 4.502 4.640 -0.008 0.000 0.197 122 D C 2.022 178.293 176.300 -0.048 0.000 0.987 122 D CA 1.011 55.011 54.000 0.000 0.000 0.829 122 D CB -0.183 40.631 40.800 0.023 0.000 0.961 122 D HN 0.308 nan 8.370 nan 0.000 0.460 123 I N 0.532 121.023 120.570 -0.131 0.000 2.286 123 I HA -0.241 3.925 4.170 -0.008 0.000 0.248 123 I C 2.361 178.373 176.117 -0.176 0.000 1.115 123 I CA 0.510 61.609 61.300 -0.336 0.000 1.392 123 I CB -0.131 37.654 38.000 -0.358 0.000 1.065 123 I HN 0.015 nan 8.210 nan 0.000 0.418 124 L N 0.949 122.127 121.223 -0.075 0.000 2.093 124 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 124 L C 2.411 179.285 176.870 0.007 0.000 1.085 124 L CA 1.846 56.673 54.840 -0.021 0.000 0.755 124 L CB -0.653 41.403 42.059 -0.005 0.000 0.904 124 L HN 0.240 nan 8.230 nan 0.000 0.435 125 E N -1.298 118.907 120.200 0.008 0.000 2.072 125 E HA -0.220 4.125 4.350 -0.008 0.000 0.191 125 E C 2.225 178.859 176.600 0.057 0.000 0.985 125 E CA 1.166 57.587 56.400 0.034 0.000 0.801 125 E CB -0.148 29.571 29.700 0.032 0.000 0.750 125 E HN 0.537 nan 8.360 nan 0.000 0.452 126 S N 0.081 115.814 115.700 0.056 0.000 2.370 126 S HA -0.155 4.310 4.470 -0.008 0.000 0.226 126 S C 1.727 176.415 174.600 0.146 0.000 1.033 126 S CA 1.282 59.549 58.200 0.112 0.000 1.011 126 S CB -0.196 63.104 63.200 0.167 0.000 0.852 126 S HN 0.295 nan 8.310 nan 0.000 0.457 127 E N 1.049 121.317 120.200 0.113 0.000 2.150 127 E HA -0.077 4.268 4.350 -0.008 0.000 0.193 127 E C 2.017 178.717 176.600 0.167 0.000 0.985 127 E CA 0.773 57.278 56.400 0.175 0.000 0.814 127 E CB -0.376 29.400 29.700 0.126 0.000 0.752 127 E HN 0.671 nan 8.360 nan 0.000 0.466 128 E N 0.843 121.111 120.200 0.113 0.000 2.106 128 E HA -0.158 4.187 4.350 -0.008 0.000 0.192 128 E C 1.957 178.631 176.600 0.124 0.000 0.984 128 E CA 0.703 57.162 56.400 0.098 0.000 0.806 128 E CB -0.003 29.737 29.700 0.067 0.000 0.750 128 E HN 0.344 nan 8.360 nan 0.000 0.458 129 E N -0.133 120.150 120.200 0.139 0.000 2.077 129 E HA -0.209 4.137 4.350 -0.008 0.000 0.193 129 E C 2.014 178.763 176.600 0.249 0.000 0.989 129 E CA 0.881 57.377 56.400 0.161 0.000 0.800 129 E CB -0.154 29.624 29.700 0.130 0.000 0.746 129 E HN 0.390 nan 8.360 nan 0.000 0.452 130 H N 0.165 119.317 119.070 0.136 0.000 2.353 130 H HA -0.109 4.442 4.556 -0.008 0.000 0.300 130 H C 2.176 177.621 175.328 0.195 0.000 1.090 130 H CA 1.127 57.276 56.048 0.169 0.000 1.327 130 H CB 0.128 29.973 29.762 0.139 0.000 1.383 130 H HN 0.118 nan 8.280 nan 0.000 0.508 131 I N 0.450 121.102 120.570 0.137 0.000 2.252 131 I HA -0.244 3.922 4.170 -0.008 0.000 0.245 131 I C 2.374 178.532 176.117 0.069 0.000 1.102 131 I CA 1.289 62.613 61.300 0.039 0.000 1.385 131 I CB -0.231 37.794 38.000 0.043 0.000 1.064 131 I HN 0.325 nan 8.210 nan 0.000 0.414 132 D N 0.443 120.910 120.400 0.112 0.000 2.116 132 D HA -0.305 4.330 4.640 -0.008 0.000 0.193 132 D C 2.091 178.465 176.300 0.122 0.000 0.998 132 D CA 1.647 55.708 54.000 0.103 0.000 0.836 132 D CB -0.239 40.630 40.800 0.116 0.000 0.951 132 D HN 0.423 nan 8.370 nan 0.000 0.449 133 Y N 0.101 120.448 120.300 0.078 0.000 2.181 133 Y HA -0.130 4.415 4.550 -0.008 0.000 0.288 133 Y C 1.923 177.829 175.900 0.010 0.000 1.146 133 Y CA 1.151 59.289 58.100 0.064 0.000 1.164 133 Y CB -0.318 38.227 38.460 0.141 0.000 0.982 133 Y HN -0.012 nan 8.280 nan 0.000 0.515 134 L N 0.895 122.100 121.223 -0.030 0.000 2.072 134 L HA -0.122 4.213 4.340 -0.008 0.000 0.205 134 L C 2.304 179.060 176.870 -0.189 0.000 1.079 134 L CA 1.675 56.410 54.840 -0.175 0.000 0.752 134 L CB -1.316 40.697 42.059 -0.076 0.000 0.906 134 L HN 0.336 nan 8.230 nan 0.000 0.436 135 E N -1.166 118.970 120.200 -0.107 0.000 2.118 135 E HA -0.202 4.143 4.350 -0.008 0.000 0.195 135 E C 1.956 178.481 176.600 -0.125 0.000 0.992 135 E CA 1.734 58.079 56.400 -0.092 0.000 0.804 135 E CB -0.084 29.590 29.700 -0.044 0.000 0.741 135 E HN 0.453 nan 8.360 nan 0.000 0.458 136 T N 1.224 115.695 114.554 -0.139 0.000 2.746 136 T HA -0.137 4.209 4.350 -0.008 0.000 0.267 136 T C 1.787 176.365 174.700 -0.204 0.000 1.039 136 T CA 0.969 62.988 62.100 -0.136 0.000 1.142 136 T CB -0.060 68.751 68.868 -0.095 0.000 0.866 136 T HN 0.067 nan 8.240 nan 0.000 0.444 137 Q N 0.554 120.144 119.800 -0.350 0.000 2.079 137 Q HA 0.049 4.385 4.340 -0.008 0.000 0.200 137 Q C 2.356 178.095 176.000 -0.434 0.000 0.974 137 Q CA 0.828 56.398 55.803 -0.388 0.000 0.840 137 Q CB -0.736 27.684 28.738 -0.530 0.000 0.898 137 Q HN 0.348 nan 8.270 nan 0.000 0.430 138 L N 0.278 121.306 121.223 -0.326 0.000 2.046 138 L HA -0.065 4.270 4.340 -0.008 0.000 0.208 138 L C 2.331 179.073 176.870 -0.213 0.000 1.077 138 L CA 2.046 56.727 54.840 -0.266 0.000 0.747 138 L CB -1.770 40.186 42.059 -0.172 0.000 0.896 138 L HN 0.290 nan 8.230 nan 0.000 0.432 139 G N -0.886 107.818 108.800 -0.161 0.000 2.442 139 G HA2 -0.243 3.713 3.960 -0.008 0.000 0.219 139 G HA3 -0.243 3.713 3.960 -0.008 0.000 0.219 139 G C 1.749 176.584 174.900 -0.107 0.000 1.141 139 G CA 0.828 45.861 45.100 -0.111 0.000 0.763 139 G HN 0.375 nan 8.290 nan 0.000 0.554 140 L N -0.163 120.982 121.223 -0.130 0.000 2.179 140 L HA 0.173 4.509 4.340 -0.008 0.000 0.208 140 L C 2.735 179.559 176.870 -0.077 0.000 1.096 140 L CA 0.153 54.966 54.840 -0.045 0.000 0.779 140 L CB -0.192 41.921 42.059 0.090 0.000 0.922 140 L HN 0.160 nan 8.230 nan 0.000 0.443 141 I N -0.465 119.934 120.570 -0.284 0.000 2.208 141 I HA -0.307 3.858 4.170 -0.008 0.000 0.245 141 I C 2.604 178.649 176.117 -0.120 0.000 1.097 141 I CA 1.069 62.202 61.300 -0.279 0.000 1.363 141 I CB -0.185 37.559 38.000 -0.428 0.000 1.051 141 I HN 0.366 nan 8.210 nan 0.000 0.413 142 Q N 0.824 120.557 119.800 -0.111 0.000 2.124 142 Q HA -0.187 4.149 4.340 -0.008 0.000 0.202 142 Q C 2.114 178.092 176.000 -0.036 0.000 0.977 142 Q CA 1.512 57.276 55.803 -0.065 0.000 0.850 142 Q CB -0.269 28.432 28.738 -0.063 0.000 0.901 142 Q HN 0.560 nan 8.270 nan 0.000 0.429 143 K N 0.217 120.601 120.400 -0.028 0.000 2.243 143 K HA -0.003 4.312 4.320 -0.008 0.000 0.201 143 K C 1.941 178.546 176.600 0.008 0.000 1.051 143 K CA 1.173 57.455 56.287 -0.008 0.000 0.970 143 K CB 0.341 32.840 32.500 -0.003 0.000 0.755 143 K HN 0.172 nan 8.250 nan 0.000 0.465 144 V N -2.980 116.949 119.914 0.025 0.000 3.605 144 V HA 0.397 4.512 4.120 -0.008 0.000 0.284 144 V C 0.446 176.564 176.094 0.041 0.000 1.386 144 V CA 0.077 62.401 62.300 0.041 0.000 1.053 144 V CB -0.138 31.728 31.823 0.071 0.000 0.857 144 V HN 0.290 nan 8.190 nan 0.000 0.436 145 G N 0.588 109.406 108.800 0.029 0.000 2.705 145 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.686 145 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.686 145 G C -0.282 174.648 174.900 0.050 0.000 1.285 145 G CA -0.051 45.062 45.100 0.021 0.000 0.800 145 G HN 0.814 nan 8.290 nan 0.000 0.611 146 L N 0.572 121.811 121.223 0.027 0.000 2.046 146 L HA 0.066 4.401 4.340 -0.008 0.000 0.208 146 L C 2.574 179.496 176.870 0.087 0.000 1.077 146 L CA 3.041 57.910 54.840 0.049 0.000 0.747 146 L CB -0.563 41.500 42.059 0.007 0.000 0.896 146 L HN 0.807 nan 8.230 nan 0.000 0.432 147 E N -0.597 119.630 120.200 0.046 0.000 2.077 147 E HA -0.212 4.133 4.350 -0.008 0.000 0.193 147 E C 1.875 178.499 176.600 0.039 0.000 0.989 147 E CA 1.233 57.653 56.400 0.032 0.000 0.800 147 E CB -0.208 29.499 29.700 0.011 0.000 0.746 147 E HN 0.542 nan 8.360 nan 0.000 0.452 148 N N 0.410 119.139 118.700 0.047 0.000 2.142 148 N HA -0.166 4.570 4.740 -0.008 0.000 0.186 148 N C 1.597 177.139 175.510 0.054 0.000 1.023 148 N CA 0.825 53.897 53.050 0.037 0.000 0.852 148 N CB -0.515 37.995 38.487 0.037 0.000 0.998 148 N HN 0.230 nan 8.380 nan 0.000 0.424 149 Y N 1.734 122.039 120.300 0.008 0.000 2.081 149 Y HA -0.162 4.383 4.550 -0.008 0.000 0.280 149 Y C 2.115 178.064 175.900 0.082 0.000 1.163 149 Y CA 1.589 59.710 58.100 0.036 0.000 1.135 149 Y CB -0.437 38.005 38.460 -0.029 0.000 0.970 149 Y HN -0.000 nan 8.280 nan 0.000 0.498 150 L N 0.082 121.358 121.223 0.088 0.000 2.083 150 L HA -0.257 4.078 4.340 -0.008 0.000 0.209 150 L C 2.670 179.507 176.870 -0.056 0.000 1.083 150 L CA 1.850 56.694 54.840 0.007 0.000 0.752 150 L CB -0.788 41.308 42.059 0.061 0.000 0.899 150 L HN 0.363 nan 8.230 nan 0.000 0.433 151 Q N 0.116 119.883 119.800 -0.056 0.000 2.084 151 Q HA -0.200 4.135 4.340 -0.008 0.000 0.202 151 Q C 2.154 178.057 176.000 -0.162 0.000 0.978 151 Q CA 1.984 57.728 55.803 -0.098 0.000 0.844 151 Q CB 0.031 28.731 28.738 -0.064 0.000 0.898 151 Q HN 0.381 nan 8.270 nan 0.000 0.426 152 S N -0.341 115.258 115.700 -0.168 0.000 2.547 152 S HA -0.092 4.373 4.470 -0.008 0.000 0.235 152 S C 0.362 174.673 174.600 -0.482 0.000 0.980 152 S CA 0.728 58.764 58.200 -0.274 0.000 0.941 152 S CB -0.127 62.910 63.200 -0.273 0.000 0.763 152 S HN 0.475 nan 8.310 nan 0.000 0.532 153 H N -0.600 118.271 119.070 -0.332 0.000 2.592 153 H HA 0.394 4.946 4.556 -0.008 0.000 0.279 153 H C 1.490 176.688 175.328 -0.216 0.000 1.089 153 H CA -0.093 55.772 56.048 -0.306 0.000 1.150 153 H CB 0.041 29.539 29.762 -0.440 0.000 1.575 153 H HN 0.267 nan 8.280 nan 0.000 0.547 154 M N -0.626 118.853 119.600 -0.202 0.000 2.123 154 M HA -0.018 4.457 4.480 -0.008 0.000 0.263 154 M C 0.066 176.256 176.300 -0.184 0.000 1.069 154 M CA 1.456 56.607 55.300 -0.247 0.000 1.133 154 M CB 0.093 32.399 32.600 -0.490 0.000 1.356 154 M HN 0.337 nan 8.290 nan 0.000 0.415 155 H N -0.128 118.916 119.070 -0.043 0.000 2.457 155 H HA 0.274 4.826 4.556 -0.008 0.000 0.335 155 H C -0.516 174.782 175.328 -0.051 0.000 1.115 155 H CA -0.950 55.075 56.048 -0.037 0.000 1.219 155 H CB 1.245 30.983 29.762 -0.040 0.000 1.471 155 H HN 0.123 nan 8.280 nan 0.000 0.491 156 E N 0.000 120.263 120.200 0.105 0.000 2.725 156 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 156 E CA 0.000 56.429 56.400 0.048 0.000 0.976 156 E CB 0.000 29.726 29.700 0.043 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440