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 1yby_1_B DATA FIRST_RESID 2 DATA SEQUENCE ISAGDFKNGV TFELDGQIFQ VIEFQHVKPG KGAAFVRTKL KNIVTGATIE DATA SEQUENCE KTFNPTDKXP KAHIERKDXQ YLYNDGDLYY FXDTETFEQL PLGKDKIGDA DATA SEQUENCE LKFVKENEIV KVLSHKGNVF GIEPPNFVEL EVTDTEPGFX XXXXXXATKP DATA SEQUENCE AIVETGASIK VPLFVNKGDI IRIDTRTGEY XERV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.993 176.117 -0.207 0.000 1.063 2 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 2 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 3 S N 2.589 118.131 115.700 -0.264 0.000 2.585 3 S HA 0.701 5.172 4.470 0.001 0.000 0.277 3 S C 1.647 175.747 174.600 -0.833 0.000 1.241 3 S CA 0.232 58.176 58.200 -0.427 0.000 1.041 3 S CB 1.746 64.766 63.200 -0.301 0.000 0.987 3 S HN 2.233 nan 8.310 nan 0.000 0.512 4 A N 2.704 124.810 122.820 -1.191 0.000 1.978 4 A HA 0.007 4.327 4.320 0.001 0.000 0.220 4 A C 2.096 178.882 177.584 -1.330 0.000 1.170 4 A CA 1.734 52.512 52.037 -2.098 0.000 0.636 4 A CB -1.176 16.976 19.000 -1.414 0.000 0.810 4 A HN 0.910 nan 8.150 nan 0.000 0.448 5 G N -0.985 107.385 108.800 -0.716 0.000 2.509 5 G HA2 -0.088 3.872 3.960 0.001 0.000 0.218 5 G HA3 -0.088 3.872 3.960 0.001 0.000 0.218 5 G C 0.687 175.462 174.900 -0.209 0.000 1.124 5 G CA 0.966 45.846 45.100 -0.367 0.000 0.776 5 G HN 0.483 nan 8.290 nan 0.000 0.547 6 D N -0.198 120.022 120.400 -0.300 0.000 2.424 6 D HA 0.160 4.800 4.640 0.001 0.000 0.220 6 D C -0.043 176.225 176.300 -0.053 0.000 1.150 6 D CA -0.499 53.425 54.000 -0.126 0.000 0.831 6 D CB 0.189 40.932 40.800 -0.095 0.000 0.981 6 D HN 0.009 nan 8.370 nan 0.000 0.500 7 F N 1.820 121.562 119.950 -0.346 0.000 2.553 7 F HA 0.124 4.652 4.527 0.001 0.000 0.356 7 F C 1.296 176.967 175.800 -0.215 0.000 1.142 7 F CA -0.035 57.693 58.000 -0.454 0.000 1.322 7 F CB 0.448 38.873 39.000 -0.958 0.000 1.126 7 F HN -0.386 nan 8.300 nan 0.000 0.599 8 K N 1.683 122.176 120.400 0.155 0.000 2.435 8 K HA 0.260 4.580 4.320 0.001 0.000 0.251 8 K C -0.823 175.932 176.600 0.258 0.000 0.954 8 K CA -1.231 55.233 56.287 0.295 0.000 0.820 8 K CB 1.549 34.153 32.500 0.173 0.000 1.292 8 K HN 0.364 nan 8.250 nan 0.000 0.436 9 N N 0.454 119.348 118.700 0.324 0.000 2.292 9 N HA 0.040 4.780 4.740 0.001 0.000 0.258 9 N C 1.163 176.730 175.510 0.096 0.000 1.261 9 N CA 1.925 55.087 53.050 0.187 0.000 0.845 9 N CB 0.169 38.724 38.487 0.114 0.000 1.064 9 N HN 0.862 nan 8.380 nan 0.000 0.471 10 G N -0.616 108.221 108.800 0.061 0.000 2.213 10 G HA2 -0.273 3.688 3.960 0.001 0.000 0.236 10 G HA3 -0.273 3.688 3.960 0.001 0.000 0.236 10 G C 0.191 175.122 174.900 0.052 0.000 0.991 10 G CA 0.262 45.397 45.100 0.059 0.000 0.629 10 G HN 0.822 nan 8.290 nan 0.000 0.517 11 V N 0.412 120.333 119.914 0.011 0.000 3.051 11 V HA 0.789 4.910 4.120 0.001 0.000 0.306 11 V C 0.466 176.546 176.094 -0.024 0.000 1.083 11 V CA 0.614 62.920 62.300 0.010 0.000 1.104 11 V CB 1.264 33.092 31.823 0.008 0.000 1.027 11 V HN 1.268 nan 8.190 nan 0.000 0.483 12 T N 2.139 116.693 114.554 -0.001 0.000 2.876 12 T HA 0.852 5.202 4.350 0.001 0.000 0.289 12 T C -0.800 173.909 174.700 0.016 0.000 1.014 12 T CA -0.487 61.541 62.100 -0.119 0.000 0.986 12 T CB 1.564 70.292 68.868 -0.234 0.000 1.021 12 T HN 1.427 nan 8.240 nan 0.000 0.458 13 F N -1.265 118.598 119.950 -0.145 0.000 2.685 13 F HA 0.750 5.277 4.527 0.001 0.000 0.315 13 F C -0.927 174.836 175.800 -0.060 0.000 1.126 13 F CA -1.392 56.553 58.000 -0.091 0.000 0.950 13 F CB 1.192 40.162 39.000 -0.049 0.000 1.360 13 F HN 0.517 nan 8.300 nan 0.000 0.469 14 E N 1.754 122.045 120.200 0.152 0.000 2.200 14 E HA 0.557 4.908 4.350 0.001 0.000 0.283 14 E C -1.577 175.179 176.600 0.260 0.000 1.015 14 E CA -0.667 55.780 56.400 0.078 0.000 0.819 14 E CB 2.049 31.780 29.700 0.053 0.000 1.081 14 E HN 0.578 nan 8.360 nan 0.000 0.397 15 L N 3.183 124.540 121.223 0.223 0.000 2.543 15 L HA 0.220 4.560 4.340 0.001 0.000 0.265 15 L C -1.421 175.611 176.870 0.270 0.000 0.945 15 L CA -0.244 54.808 54.840 0.352 0.000 0.869 15 L CB 1.720 44.151 42.059 0.621 0.000 1.294 15 L HN 0.396 nan 8.230 nan 0.000 0.405 16 D N 4.176 124.691 120.400 0.191 0.000 2.699 16 D HA -0.156 4.484 4.640 0.001 0.000 0.239 16 D C 1.060 177.395 176.300 0.059 0.000 1.136 16 D CA 1.803 55.878 54.000 0.126 0.000 0.668 16 D CB -1.098 39.797 40.800 0.160 0.000 1.060 16 D HN 1.294 nan 8.370 nan 0.000 0.429 17 G N -1.638 107.184 108.800 0.038 0.000 2.283 17 G HA2 -0.018 3.943 3.960 0.001 0.000 0.280 17 G HA3 -0.018 3.943 3.960 0.001 0.000 0.280 17 G C 0.280 175.138 174.900 -0.070 0.000 1.029 17 G CA 1.581 46.678 45.100 -0.004 0.000 0.840 17 G HN 1.102 nan 8.290 nan 0.000 0.505 18 Q N -0.480 119.245 119.800 -0.124 0.000 2.413 18 Q HA 0.829 5.170 4.340 0.001 0.000 0.276 18 Q C -0.497 175.221 176.000 -0.469 0.000 1.099 18 Q CA -0.766 54.818 55.803 -0.365 0.000 0.814 18 Q CB 1.785 nan 28.738 nan 0.000 1.379 18 Q HN 0.729 nan 8.270 nan 0.000 0.436 19 I N 1.903 122.080 120.570 -0.655 0.000 2.362 19 I HA 0.652 4.822 4.170 0.001 0.000 0.289 19 I C -0.955 174.628 176.117 -0.890 0.000 0.994 19 I CA -1.234 59.652 61.300 -0.691 0.000 1.158 19 I CB 0.339 37.884 38.000 -0.759 0.000 1.315 19 I HN 0.691 nan 8.210 nan 0.000 0.451 20 F N 3.700 123.213 119.950 -0.729 0.000 2.556 20 F HA 0.529 5.057 4.527 0.001 0.000 0.327 20 F C 0.467 175.825 175.800 -0.736 0.000 1.059 20 F CA -0.659 56.915 58.000 -0.710 0.000 0.953 20 F CB 1.626 40.143 39.000 -0.804 0.000 1.227 20 F HN 0.388 nan 8.300 nan 0.000 0.478 21 Q N 1.304 120.942 119.800 -0.271 0.000 2.337 21 Q HA 0.570 4.910 4.340 0.001 0.000 0.266 21 Q C -1.623 174.308 176.000 -0.116 0.000 1.023 21 Q CA -0.842 54.820 55.803 -0.235 0.000 0.829 21 Q CB 2.188 30.788 28.738 -0.229 0.000 1.306 21 Q HN 0.540 nan 8.270 nan 0.000 0.449 22 V N 6.454 126.301 119.914 -0.113 0.000 2.439 22 V HA 0.025 4.146 4.120 0.001 0.000 0.271 22 V C 1.175 177.285 176.094 0.027 0.000 1.040 22 V CA 0.496 62.753 62.300 -0.072 0.000 1.002 22 V CB 0.267 31.962 31.823 -0.213 0.000 1.000 22 V HN 0.837 nan 8.190 nan 0.000 0.477 23 I N 3.378 123.980 120.570 0.054 0.000 2.385 23 I HA 0.091 4.261 4.170 0.001 0.000 0.244 23 I C 1.024 177.194 176.117 0.089 0.000 1.089 23 I CA 0.832 62.167 61.300 0.060 0.000 1.410 23 I CB 0.220 38.247 38.000 0.044 0.000 1.117 23 I HN 0.803 nan 8.210 nan 0.000 0.429 24 E N 0.806 121.082 120.200 0.127 0.000 2.445 24 E HA 0.589 4.939 4.350 0.001 0.000 0.279 24 E C -1.266 175.494 176.600 0.267 0.000 1.018 24 E CA -0.835 55.637 56.400 0.121 0.000 0.816 24 E CB 2.285 32.000 29.700 0.024 0.000 1.356 24 E HN 0.088 nan 8.360 nan 0.000 0.462 25 F N -1.854 118.139 119.950 0.072 0.000 2.719 25 F HA 0.473 5.001 4.527 0.001 0.000 0.309 25 F C -1.799 174.051 175.800 0.083 0.000 1.138 25 F CA -0.950 57.112 58.000 0.103 0.000 0.943 25 F CB 1.715 40.816 39.000 0.169 0.000 1.304 25 F HN 0.356 nan 8.300 nan 0.000 0.445 26 Q N 1.373 121.314 119.800 0.235 0.000 2.333 26 Q HA 0.234 4.575 4.340 0.001 0.000 0.268 26 Q C -1.608 174.539 176.000 0.246 0.000 1.007 26 Q CA -0.688 55.191 55.803 0.128 0.000 0.810 26 Q CB 2.145 30.912 28.738 0.048 0.000 1.264 26 Q HN 0.867 nan 8.270 nan 0.000 0.452 27 H N 2.489 121.657 119.070 0.163 0.000 2.820 27 H HA 0.337 4.894 4.556 0.001 0.000 0.278 27 H C -0.919 174.312 175.328 -0.162 0.000 1.142 27 H CA -0.661 55.405 56.048 0.029 0.000 1.346 27 H CB 0.448 30.283 29.762 0.122 0.000 1.438 27 H HN 0.265 nan 8.280 nan 0.000 0.473 28 V N 6.386 126.196 119.914 -0.173 0.000 2.394 28 V HA 0.161 4.281 4.120 0.001 0.000 0.282 28 V C -0.118 175.845 176.094 -0.219 0.000 1.031 28 V CA -0.650 61.435 62.300 -0.358 0.000 0.881 28 V CB 1.315 32.631 31.823 -0.845 0.000 0.982 28 V HN 0.777 nan 8.190 nan 0.000 0.451 29 K N 5.760 126.103 120.400 -0.095 0.000 2.423 29 K HA 0.425 4.745 4.320 0.001 0.000 0.234 29 K C -2.469 174.131 176.600 0.000 0.000 1.051 29 K CA -1.376 54.892 56.287 -0.032 0.000 1.021 29 K CB 0.979 33.443 32.500 -0.060 0.000 1.474 29 K HN 0.510 nan 8.250 nan 0.000 0.474 30 P HA 0.071 nan 4.420 nan 0.000 0.274 30 P C 0.871 178.204 177.300 0.055 0.000 1.231 30 P CA -0.364 62.784 63.100 0.080 0.000 0.790 30 P CB 1.091 32.887 31.700 0.161 0.000 0.951 31 G N 1.072 109.897 108.800 0.042 0.000 2.448 31 G HA2 -0.098 3.863 3.960 0.001 0.000 0.219 31 G HA3 -0.098 3.863 3.960 0.001 0.000 0.219 31 G C 0.286 175.205 174.900 0.032 0.000 1.127 31 G CA 0.438 45.555 45.100 0.029 0.000 0.766 31 G HN 0.455 nan 8.290 nan 0.000 0.552 32 K N -0.433 119.992 120.400 0.042 0.000 2.345 32 K HA 0.645 4.965 4.320 0.001 0.000 0.255 32 K C 0.375 177.006 176.600 0.051 0.000 0.934 32 K CA -0.146 56.164 56.287 0.038 0.000 0.801 32 K CB 1.062 33.579 32.500 0.029 0.000 1.137 32 K HN 1.254 nan 8.250 nan 0.000 0.424 33 G N 1.013 109.840 108.800 0.044 0.000 2.725 33 G HA2 0.090 4.050 3.960 0.001 0.000 0.220 33 G HA3 0.090 4.050 3.960 0.001 0.000 0.220 33 G C -0.222 174.725 174.900 0.078 0.000 1.357 33 G CA -0.465 44.666 45.100 0.051 0.000 0.866 33 G HN 1.268 nan 8.290 nan 0.000 0.548 34 A N -0.280 122.595 122.820 0.090 0.000 2.316 34 A HA 0.940 5.260 4.320 0.001 0.000 0.284 34 A C 0.973 178.688 177.584 0.219 0.000 1.115 34 A CA 1.114 53.219 52.037 0.115 0.000 0.812 34 A CB 0.642 19.691 19.000 0.082 0.000 1.064 34 A HN 2.578 nan 8.150 nan 0.000 0.489 35 A N 0.937 123.863 122.820 0.177 0.000 2.406 35 A HA 0.649 4.969 4.320 0.001 0.000 0.243 35 A C -0.188 177.550 177.584 0.257 0.000 1.082 35 A CA 0.269 52.414 52.037 0.181 0.000 0.786 35 A CB -0.318 18.767 19.000 0.140 0.000 1.029 35 A HN 1.763 nan 8.150 nan 0.000 0.495 36 F N -1.546 118.418 119.950 0.024 0.000 2.668 36 F HA 0.628 5.155 4.527 0.001 0.000 0.309 36 F C -1.227 174.537 175.800 -0.060 0.000 1.117 36 F CA -1.257 56.723 58.000 -0.033 0.000 0.951 36 F CB 1.367 40.360 39.000 -0.012 0.000 1.323 36 F HN 0.269 nan 8.300 nan 0.000 0.451 37 V N 2.726 122.641 119.914 0.001 0.000 2.326 37 V HA 0.479 4.599 4.120 0.001 0.000 0.281 37 V C -0.309 175.935 176.094 0.249 0.000 1.015 37 V CA -0.602 61.679 62.300 -0.030 0.000 0.823 37 V CB 1.194 32.881 31.823 -0.226 0.000 1.009 37 V HN 0.847 nan 8.190 nan 0.000 0.436 38 R N 3.468 124.133 120.500 0.275 0.000 2.207 38 R HA 0.600 4.940 4.340 0.001 0.000 0.334 38 R C -0.069 176.413 176.300 0.304 0.000 1.013 38 R CA -0.056 56.225 56.100 0.302 0.000 0.858 38 R CB 1.217 31.715 30.300 0.330 0.000 1.094 38 R HN 0.855 nan 8.270 nan 0.000 0.457 39 T N 0.731 115.449 114.554 0.273 0.000 2.907 39 T HA 0.384 4.735 4.350 0.001 0.000 0.292 39 T C -0.741 174.061 174.700 0.170 0.000 1.043 39 T CA -0.960 61.319 62.100 0.298 0.000 1.003 39 T CB 1.979 71.086 68.868 0.398 0.000 1.084 39 T HN 0.484 nan 8.240 nan 0.000 0.483 40 K N 2.330 122.821 120.400 0.153 0.000 2.274 40 K HA 0.659 4.980 4.320 0.001 0.000 0.262 40 K C -1.235 175.406 176.600 0.068 0.000 0.961 40 K CA -0.858 55.480 56.287 0.084 0.000 0.833 40 K CB 0.821 33.364 32.500 0.071 0.000 1.102 40 K HN 0.628 nan 8.250 nan 0.000 0.436 41 L N 3.292 124.530 121.223 0.024 0.000 2.354 41 L HA 0.508 4.849 4.340 0.001 0.000 0.269 41 L C -0.649 176.257 176.870 0.059 0.000 1.005 41 L CA -1.073 53.770 54.840 0.006 0.000 0.819 41 L CB 1.995 43.968 42.059 -0.143 0.000 1.311 41 L HN 0.504 nan 8.230 nan 0.000 0.423 42 K N 2.191 122.631 120.400 0.067 0.000 2.265 42 K HA 0.215 4.536 4.320 0.001 0.000 0.267 42 K C -0.295 176.345 176.600 0.067 0.000 0.994 42 K CA -0.544 55.777 56.287 0.056 0.000 0.860 42 K CB 0.930 33.425 32.500 -0.008 0.000 1.099 42 K HN 0.464 nan 8.250 nan 0.000 0.448 43 N N 6.190 124.935 118.700 0.075 0.000 2.438 43 N HA -0.034 4.706 4.740 0.001 0.000 0.267 43 N C 0.813 176.186 175.510 -0.229 0.000 1.222 43 N CA 0.023 52.955 53.050 -0.196 0.000 0.930 43 N CB 0.501 38.897 38.487 -0.153 0.000 1.083 43 N HN 0.633 nan 8.380 nan 0.000 0.476 44 I N 4.186 124.540 120.570 -0.359 0.000 2.286 44 I HA -0.195 3.975 4.170 0.001 0.000 0.245 44 I C 2.131 178.140 176.117 -0.180 0.000 1.104 44 I CA 0.710 61.819 61.300 -0.318 0.000 1.397 44 I CB -0.771 36.901 38.000 -0.546 0.000 1.072 44 I HN 0.345 nan 8.210 nan 0.000 0.417 45 V N 1.094 120.893 119.914 -0.192 0.000 2.229 45 V HA -0.255 3.865 4.120 0.001 0.000 0.243 45 V C 2.683 178.729 176.094 -0.079 0.000 1.042 45 V CA 2.599 64.842 62.300 -0.096 0.000 1.000 45 V CB -1.135 30.628 31.823 -0.100 0.000 0.637 45 V HN 0.559 nan 8.190 nan 0.000 0.446 46 T N -2.469 112.026 114.554 -0.099 0.000 3.043 46 T HA 0.198 4.548 4.350 0.001 0.000 0.263 46 T C 1.582 176.257 174.700 -0.042 0.000 1.094 46 T CA 1.350 63.414 62.100 -0.060 0.000 1.127 46 T CB 0.441 69.276 68.868 -0.055 0.000 0.905 46 T HN 1.159 nan 8.240 nan 0.000 0.490 47 G N 1.235 110.004 108.800 -0.052 0.000 2.176 47 G HA2 -0.064 3.896 3.960 0.001 0.000 0.253 47 G HA3 -0.064 3.896 3.960 0.001 0.000 0.253 47 G C 0.344 175.238 174.900 -0.009 0.000 0.979 47 G CA 0.057 45.140 45.100 -0.028 0.000 0.641 47 G HN 1.222 nan 8.290 nan 0.000 0.530 48 A N -0.220 122.598 122.820 -0.003 0.000 2.386 48 A HA 0.676 4.996 4.320 0.001 0.000 0.248 48 A C 0.584 178.199 177.584 0.050 0.000 1.082 48 A CA 1.236 53.288 52.037 0.023 0.000 0.789 48 A CB 0.507 19.525 19.000 0.030 0.000 1.025 48 A HN 0.727 nan 8.150 nan 0.000 0.490 49 T N 1.181 115.763 114.554 0.047 0.000 2.797 49 T HA 0.549 4.899 4.350 0.001 0.000 0.279 49 T C -0.095 174.632 174.700 0.045 0.000 0.991 49 T CA 0.157 62.287 62.100 0.049 0.000 0.979 49 T CB 0.498 69.384 68.868 0.031 0.000 0.943 49 T HN 1.393 nan 8.240 nan 0.000 0.444 50 I N -0.339 120.252 120.570 0.036 0.000 2.934 50 I HA 0.861 5.032 4.170 0.001 0.000 0.306 50 I C -0.610 175.488 176.117 -0.032 0.000 1.110 50 I CA -0.921 60.377 61.300 -0.004 0.000 1.019 50 I CB 1.781 39.770 38.000 -0.020 0.000 1.227 50 I HN 0.522 nan 8.210 nan 0.000 0.434 51 E N 1.339 121.517 120.200 -0.037 0.000 2.175 51 E HA 0.643 4.993 4.350 0.001 0.000 0.278 51 E C -0.681 175.864 176.600 -0.092 0.000 0.969 51 E CA -0.786 55.593 56.400 -0.034 0.000 0.796 51 E CB 1.918 31.612 29.700 -0.010 0.000 1.104 51 E HN 0.813 nan 8.360 nan 0.000 0.395 52 K N 0.853 121.187 120.400 -0.110 0.000 2.502 52 K HA 0.495 4.815 4.320 0.001 0.000 0.257 52 K C -1.178 175.254 176.600 -0.281 0.000 0.938 52 K CA -0.532 55.595 56.287 -0.267 0.000 0.819 52 K CB 2.320 34.562 32.500 -0.431 0.000 1.333 52 K HN 0.536 nan 8.250 nan 0.000 0.434 53 T N 3.098 117.426 114.554 -0.377 0.000 2.797 53 T HA 0.532 4.883 4.350 0.001 0.000 0.279 53 T C -1.106 173.327 174.700 -0.444 0.000 0.991 53 T CA -0.374 61.596 62.100 -0.218 0.000 0.979 53 T CB 0.198 69.022 68.868 -0.073 0.000 0.943 53 T HN 0.280 nan 8.240 nan 0.000 0.444 54 F N 1.703 121.662 119.950 0.015 0.000 2.538 54 F HA 0.452 4.979 4.527 0.001 0.000 0.325 54 F C 0.812 176.570 175.800 -0.071 0.000 1.066 54 F CA -1.353 56.606 58.000 -0.069 0.000 0.946 54 F CB 1.115 40.007 39.000 -0.180 0.000 1.199 54 F HN 0.332 nan 8.300 nan 0.000 0.473 55 N N 2.956 121.717 118.700 0.101 0.000 2.497 55 N HA 0.125 4.865 4.740 0.001 0.000 0.268 55 N C -1.930 173.529 175.510 -0.086 0.000 1.171 55 N CA -1.258 51.805 53.050 0.021 0.000 0.948 55 N CB 0.904 39.395 38.487 0.005 0.000 1.069 55 N HN 0.232 nan 8.380 nan 0.000 0.460 56 P HA -0.130 nan 4.420 nan 0.000 0.218 56 P C 1.091 178.246 177.300 -0.241 0.000 1.146 56 P CA 1.501 64.428 63.100 -0.288 0.000 0.813 56 P CB 0.157 31.735 31.700 -0.205 0.000 0.778 57 T N -5.707 108.759 114.554 -0.147 0.000 3.067 57 T HA 0.030 4.380 4.350 0.001 0.000 0.257 57 T C 0.586 175.200 174.700 -0.143 0.000 1.105 57 T CA -0.122 61.903 62.100 -0.126 0.000 1.104 57 T CB -0.762 68.065 68.868 -0.069 0.000 0.925 57 T HN -0.052 nan 8.240 nan 0.000 0.498 58 D N 2.747 123.059 120.400 -0.147 0.000 2.586 58 D HA 0.173 4.814 4.640 0.001 0.000 0.234 58 D C 0.167 176.334 176.300 -0.222 0.000 1.132 58 D CA 0.442 54.361 54.000 -0.136 0.000 0.860 58 D CB 0.816 41.570 40.800 -0.077 0.000 1.159 58 D HN 0.175 nan 8.370 nan 0.000 0.490 62 K N 0.937 121.328 120.400 -0.015 0.000 2.489 62 K HA 0.613 4.933 4.320 0.001 0.000 0.278 62 K C 0.590 177.108 176.600 -0.137 0.000 1.000 62 K CA 0.419 56.686 56.287 -0.034 0.000 1.012 62 K CB -0.093 32.374 32.500 -0.054 0.000 0.903 62 K HN 0.819 nan 8.250 nan 0.000 0.485 63 A N 2.232 124.983 122.820 -0.114 0.000 2.366 63 A HA 0.456 4.776 4.320 0.001 0.000 0.249 63 A C -0.146 177.341 177.584 -0.162 0.000 1.084 63 A CA -0.447 51.493 52.037 -0.162 0.000 0.794 63 A CB 0.081 18.950 19.000 -0.218 0.000 1.034 63 A HN 0.855 nan 8.150 nan 0.000 0.491 64 H N 1.568 120.681 119.070 0.071 0.000 2.761 64 H HA 0.322 4.878 4.556 0.001 0.000 0.284 64 H C -0.474 174.965 175.328 0.185 0.000 1.105 64 H CA -0.016 56.097 56.048 0.108 0.000 1.352 64 H CB 0.354 30.172 29.762 0.095 0.000 1.423 64 H HN 0.304 nan 8.280 nan 0.000 0.464 65 I N 1.800 122.518 120.570 0.246 0.000 2.530 65 I HA 0.200 4.371 4.170 0.001 0.000 0.297 65 I C 0.880 177.085 176.117 0.147 0.000 1.011 65 I CA -1.036 60.409 61.300 0.242 0.000 1.107 65 I CB 1.358 39.500 38.000 0.235 0.000 1.285 65 I HN 0.560 nan 8.210 nan 0.000 0.436 66 E N 5.814 126.077 120.200 0.105 0.000 2.227 66 E HA 0.524 4.875 4.350 0.001 0.000 0.282 66 E C -0.330 176.260 176.600 -0.017 0.000 1.015 66 E CA -0.750 55.668 56.400 0.031 0.000 0.823 66 E CB 0.769 30.472 29.700 0.005 0.000 1.081 66 E HN 0.536 nan 8.360 nan 0.000 0.396 67 R N 2.306 122.791 120.500 -0.025 0.000 2.320 67 R HA 0.328 4.669 4.340 0.001 0.000 0.319 67 R C -0.451 175.815 176.300 -0.056 0.000 0.969 67 R CA -0.591 55.474 56.100 -0.059 0.000 0.857 67 R CB 1.451 31.727 30.300 -0.039 0.000 1.160 67 R HN 0.525 nan 8.270 nan 0.000 0.491 68 K N 3.060 123.411 120.400 -0.081 0.000 2.240 68 K HA 0.140 4.461 4.320 0.001 0.000 0.271 68 K C -0.567 175.996 176.600 -0.062 0.000 1.018 68 K CA -0.637 55.609 56.287 -0.068 0.000 0.874 68 K CB 0.956 33.409 32.500 -0.079 0.000 1.098 68 K HN 0.341 nan 8.250 nan 0.000 0.458 72 Y N 5.549 125.938 120.300 0.148 0.000 2.569 72 Y HA 0.157 4.707 4.550 0.001 0.000 0.332 72 Y C -0.193 175.656 175.900 -0.086 0.000 1.120 72 Y CA 0.502 58.544 58.100 -0.096 0.000 1.416 72 Y CB 0.415 38.858 38.460 -0.030 0.000 1.210 72 Y HN 0.788 nan 8.280 nan 0.000 0.528 73 L N 6.205 127.105 121.223 -0.538 0.000 2.117 73 L HA 0.110 4.450 4.340 0.001 0.000 0.200 73 L C -0.424 176.102 176.870 -0.574 0.000 1.110 73 L CA 0.429 55.052 54.840 -0.362 0.000 0.774 73 L CB -0.251 41.808 42.059 -0.000 0.000 0.934 73 L HN 0.717 nan 8.230 nan 0.000 0.456 74 Y N -2.497 117.383 120.300 -0.699 0.000 2.713 74 Y HA 0.387 4.937 4.550 0.001 0.000 0.335 74 Y C -1.202 174.631 175.900 -0.112 0.000 1.222 74 Y CA -1.446 56.391 58.100 -0.438 0.000 1.061 74 Y CB 0.923 39.237 38.460 -0.243 0.000 1.314 74 Y HN -0.023 nan 8.280 nan 0.000 0.453 75 N N 0.925 119.590 118.700 -0.058 0.000 2.314 75 N HA 0.323 5.063 4.740 0.001 0.000 0.294 75 N C -2.178 173.304 175.510 -0.047 0.000 1.029 75 N CA -0.396 52.460 53.050 -0.323 0.000 0.845 75 N CB 2.060 40.162 38.487 -0.642 0.000 1.321 75 N HN 0.864 nan 8.380 nan 0.000 0.481 76 D N 2.842 123.230 120.400 -0.020 0.000 2.389 76 D HA 0.423 5.063 4.640 0.001 0.000 0.256 76 D C 0.889 177.194 176.300 0.008 0.000 1.239 76 D CA 0.682 54.740 54.000 0.096 0.000 0.925 76 D CB 0.748 41.712 40.800 0.273 0.000 1.145 76 D HN 0.908 nan 8.370 nan 0.000 0.542 77 G N 4.289 113.070 108.800 -0.033 0.000 2.620 77 G HA2 -0.416 3.545 3.960 0.001 0.000 0.315 77 G HA3 -0.416 3.545 3.960 0.001 0.000 0.315 77 G C 0.797 175.661 174.900 -0.060 0.000 1.179 77 G CA 0.706 45.788 45.100 -0.030 0.000 0.971 77 G HN 0.553 nan 8.290 nan 0.000 0.544 78 D N 0.882 121.271 120.400 -0.018 0.000 2.360 78 D HA 0.398 5.039 4.640 0.001 0.000 0.210 78 D C 0.884 177.211 176.300 0.044 0.000 1.047 78 D CA 0.171 54.191 54.000 0.032 0.000 0.854 78 D CB 0.279 41.105 40.800 0.044 0.000 0.936 78 D HN 0.367 nan 8.370 nan 0.000 0.514 79 L N 0.388 121.559 121.223 -0.087 0.000 2.334 79 L HA 0.472 4.813 4.340 0.001 0.000 0.276 79 L C -1.017 175.604 176.870 -0.414 0.000 1.014 79 L CA -1.019 53.712 54.840 -0.181 0.000 0.815 79 L CB 1.302 43.174 42.059 -0.312 0.000 1.268 79 L HN -0.087 nan 8.230 nan 0.000 0.428 80 Y N 0.917 120.990 120.300 -0.379 0.000 2.376 80 Y HA 0.474 5.024 4.550 0.001 0.000 0.340 80 Y C -0.842 174.748 175.900 -0.517 0.000 0.965 80 Y CA -0.621 57.304 58.100 -0.290 0.000 1.078 80 Y CB 1.762 40.202 38.460 -0.033 0.000 1.193 80 Y HN 0.299 nan 8.280 nan 0.000 0.452 81 Y N 3.103 123.162 120.300 -0.400 0.000 2.360 81 Y HA 0.608 5.158 4.550 0.001 0.000 0.337 81 Y C -0.688 174.922 175.900 -0.484 0.000 1.039 81 Y CA -1.039 56.852 58.100 -0.347 0.000 1.109 81 Y CB 1.157 39.270 38.460 -0.578 0.000 1.201 81 Y HN 0.439 nan 8.280 nan 0.000 0.458 85 T N 0.326 114.740 114.554 -0.234 0.000 3.118 85 T HA 0.089 4.440 4.350 0.001 0.000 0.260 85 T C 1.017 175.346 174.700 -0.619 0.000 1.139 85 T CA 0.847 62.749 62.100 -0.329 0.000 1.085 85 T CB 0.258 69.058 68.868 -0.113 0.000 0.934 85 T HN 0.399 nan 8.240 nan 0.000 0.518 86 E N 0.983 120.856 120.200 -0.544 0.000 2.290 86 E HA 0.046 4.397 4.350 0.001 0.000 0.199 86 E C 2.167 178.482 176.600 -0.476 0.000 0.912 86 E CA 0.975 57.111 56.400 -0.440 0.000 0.924 86 E CB 0.386 29.977 29.700 -0.181 0.000 0.901 86 E HN 0.676 nan 8.360 nan 0.000 0.487 87 T N -2.372 111.934 114.554 -0.413 0.000 3.022 87 T HA 0.064 4.415 4.350 0.001 0.000 0.250 87 T C 0.583 175.283 174.700 0.001 0.000 1.060 87 T CA -0.248 61.774 62.100 -0.130 0.000 1.013 87 T CB -0.196 68.645 68.868 -0.045 0.000 0.982 87 T HN 0.117 nan 8.240 nan 0.000 0.508 88 F N 0.857 120.830 119.950 0.038 0.000 3.006 88 F HA -0.149 4.378 4.527 0.001 0.000 0.289 88 F C 0.271 176.100 175.800 0.050 0.000 0.772 88 F CA 0.224 58.250 58.000 0.043 0.000 1.162 88 F CB -2.246 36.774 39.000 0.033 0.000 1.382 88 F HN 0.249 nan 8.300 nan 0.000 0.406 89 E N 1.690 121.957 120.200 0.112 0.000 2.354 89 E HA 0.267 4.617 4.350 0.001 0.000 0.269 89 E C 0.397 177.064 176.600 0.111 0.000 1.036 89 E CA -0.095 56.367 56.400 0.103 0.000 0.876 89 E CB 0.728 30.467 29.700 0.065 0.000 1.009 89 E HN 0.449 nan 8.360 nan 0.000 0.416 90 Q N 1.119 120.997 119.800 0.130 0.000 2.266 90 Q HA 0.558 4.898 4.340 0.001 0.000 0.261 90 Q C -0.764 175.336 176.000 0.166 0.000 0.985 90 Q CA -0.950 54.952 55.803 0.166 0.000 0.873 90 Q CB 1.915 30.761 28.738 0.179 0.000 1.306 90 Q HN 0.203 nan 8.270 nan 0.000 0.447 91 L N 3.347 124.695 121.223 0.209 0.000 2.404 91 L HA 0.541 4.882 4.340 0.001 0.000 0.272 91 L C -2.782 174.210 176.870 0.203 0.000 0.980 91 L CA -1.790 53.153 54.840 0.171 0.000 0.836 91 L CB 1.821 43.952 42.059 0.120 0.000 1.238 91 L HN 0.373 nan 8.230 nan 0.000 0.408 92 P HA 0.399 nan 4.420 nan 0.000 0.290 92 P C -1.333 175.944 177.300 -0.038 0.000 1.276 92 P CA -0.207 62.814 63.100 -0.133 0.000 0.808 92 P CB 1.274 32.843 31.700 -0.219 0.000 0.966 93 L N 2.124 123.354 121.223 0.011 0.000 2.362 93 L HA 0.615 4.956 4.340 0.001 0.000 0.271 93 L C 1.029 177.932 176.870 0.055 0.000 1.002 93 L CA -0.906 53.958 54.840 0.041 0.000 0.818 93 L CB 2.230 44.331 42.059 0.070 0.000 1.298 93 L HN 0.432 nan 8.230 nan 0.000 0.420 94 G N 0.185 109.001 108.800 0.027 0.000 2.539 94 G HA2 0.223 4.183 3.960 0.001 0.000 0.258 94 G HA3 0.223 4.183 3.960 0.001 0.000 0.258 94 G C 0.871 175.809 174.900 0.064 0.000 1.202 94 G CA -0.081 45.052 45.100 0.054 0.000 0.851 94 G HN 0.635 nan 8.290 nan 0.000 0.556 95 K N 0.056 120.526 120.400 0.116 0.000 2.127 95 K HA -0.222 4.098 4.320 0.001 0.000 0.208 95 K C 1.914 178.502 176.600 -0.019 0.000 1.047 95 K CA 2.176 58.511 56.287 0.079 0.000 0.927 95 K CB -1.182 31.398 32.500 0.133 0.000 0.716 95 K HN 0.782 nan 8.250 nan 0.000 0.450 96 D N 1.215 121.615 120.400 -0.001 0.000 2.182 96 D HA -0.217 4.424 4.640 0.001 0.000 0.201 96 D C 1.614 177.897 176.300 -0.028 0.000 0.986 96 D CA 1.502 55.497 54.000 -0.009 0.000 0.847 96 D CB -0.316 40.487 40.800 0.006 0.000 0.942 96 D HN 0.566 nan 8.370 nan 0.000 0.467 97 K N -0.543 119.828 120.400 -0.048 0.000 2.418 97 K HA 0.088 4.409 4.320 0.001 0.000 0.195 97 K C 1.716 178.231 176.600 -0.142 0.000 1.035 97 K CA 0.041 56.286 56.287 -0.071 0.000 1.003 97 K CB 0.629 33.081 32.500 -0.080 0.000 0.793 97 K HN 0.191 nan 8.250 nan 0.000 0.494 98 I N -0.347 120.103 120.570 -0.201 0.000 2.947 98 I HA 0.097 4.268 4.170 0.001 0.000 0.263 98 I C 1.590 177.557 176.117 -0.250 0.000 1.130 98 I CA 0.995 62.094 61.300 -0.335 0.000 1.448 98 I CB -1.305 36.246 38.000 -0.748 0.000 1.222 98 I HN 0.273 nan 8.210 nan 0.000 0.453 99 G N 2.146 110.837 108.800 -0.181 0.000 2.574 99 G HA2 -0.316 3.644 3.960 0.001 0.000 0.286 99 G HA3 -0.316 3.644 3.960 0.001 0.000 0.286 99 G C 0.256 175.085 174.900 -0.118 0.000 1.212 99 G CA 0.620 45.657 45.100 -0.105 0.000 0.979 99 G HN 0.297 nan 8.290 nan 0.000 0.557 100 D N 1.357 121.708 120.400 -0.081 0.000 2.342 100 D HA 0.509 5.150 4.640 0.001 0.000 0.221 100 D C 2.200 178.453 176.300 -0.077 0.000 1.101 100 D CA 1.129 55.087 54.000 -0.070 0.000 0.837 100 D CB -0.107 40.677 40.800 -0.027 0.000 0.938 100 D HN 0.749 nan 8.370 nan 0.000 0.508 101 A N -0.010 122.742 122.820 -0.114 0.000 2.024 101 A HA -0.101 4.220 4.320 0.001 0.000 0.220 101 A C 1.796 179.316 177.584 -0.106 0.000 1.164 101 A CA 0.928 52.904 52.037 -0.102 0.000 0.643 101 A CB -0.268 18.647 19.000 -0.141 0.000 0.806 101 A HN 0.312 nan 8.150 nan 0.000 0.451 102 L N -1.525 119.595 121.223 -0.171 0.000 2.728 102 L HA 0.135 4.475 4.340 0.001 0.000 0.238 102 L C 1.901 178.726 176.870 -0.075 0.000 1.143 102 L CA 0.080 54.822 54.840 -0.163 0.000 0.937 102 L CB -0.045 41.804 42.059 -0.350 0.000 1.225 102 L HN 0.379 nan 8.230 nan 0.000 0.507 103 K N 1.191 121.508 120.400 -0.139 0.000 2.089 103 K HA -0.173 4.147 4.320 0.001 0.000 0.210 103 K C 0.939 177.252 176.600 -0.479 0.000 1.048 103 K CA 1.946 58.016 56.287 -0.362 0.000 0.926 103 K CB 0.030 32.177 32.500 -0.588 0.000 0.714 103 K HN 0.204 nan 8.250 nan 0.000 0.448 104 F N -0.098 119.880 119.950 0.047 0.000 2.668 104 F HA 0.219 4.747 4.527 0.001 0.000 0.301 104 F C -0.494 175.349 175.800 0.071 0.000 1.106 104 F CA -0.588 57.447 58.000 0.059 0.000 1.289 104 F CB 1.018 40.048 39.000 0.049 0.000 1.006 104 F HN -0.298 nan 8.300 nan 0.000 0.535 105 V N 1.383 121.405 119.914 0.180 0.000 2.370 105 V HA 0.230 4.350 4.120 0.001 0.000 0.283 105 V C 0.304 176.548 176.094 0.249 0.000 1.023 105 V CA -1.394 61.014 62.300 0.180 0.000 0.857 105 V CB 1.258 33.140 31.823 0.099 0.000 0.985 105 V HN 0.087 nan 8.190 nan 0.000 0.443 106 K N 3.182 123.716 120.400 0.223 0.000 2.319 106 K HA 0.211 4.532 4.320 0.001 0.000 0.265 106 K C 0.298 177.031 176.600 0.222 0.000 1.000 106 K CA -0.256 56.149 56.287 0.197 0.000 0.943 106 K CB 0.755 33.336 32.500 0.134 0.000 0.950 106 K HN 0.659 nan 8.250 nan 0.000 0.485 107 E N 2.148 122.404 120.200 0.093 0.000 2.502 107 E HA -0.160 4.190 4.350 0.001 0.000 0.261 107 E C -0.060 176.522 176.600 -0.030 0.000 0.974 107 E CA 0.267 56.608 56.400 -0.099 0.000 0.936 107 E CB 0.143 29.777 29.700 -0.110 0.000 0.926 107 E HN 0.549 nan 8.360 nan 0.000 0.459 108 N N 0.864 119.516 118.700 -0.080 0.000 2.948 108 N HA -0.143 4.598 4.740 0.001 0.000 0.239 108 N C -0.747 174.818 175.510 0.092 0.000 0.954 108 N CA 0.894 53.952 53.050 0.012 0.000 0.941 108 N CB -0.603 37.891 38.487 0.012 0.000 1.101 108 N HN 0.477 nan 8.380 nan 0.000 0.579 109 E N 0.855 121.150 120.200 0.159 0.000 2.366 109 E HA 0.228 4.578 4.350 0.001 0.000 0.266 109 E C 0.904 177.622 176.600 0.197 0.000 1.051 109 E CA -0.365 56.139 56.400 0.175 0.000 0.884 109 E CB 0.900 30.720 29.700 0.200 0.000 1.006 109 E HN 0.112 nan 8.360 nan 0.000 0.417 110 I N 3.015 123.673 120.570 0.147 0.000 2.416 110 I HA 0.062 4.232 4.170 0.001 0.000 0.288 110 I C 0.590 176.786 176.117 0.132 0.000 1.051 110 I CA -0.213 61.169 61.300 0.138 0.000 1.375 110 I CB 0.162 38.218 38.000 0.092 0.000 1.407 110 I HN 0.166 nan 8.210 nan 0.000 0.516 111 V N 4.472 124.477 119.914 0.152 0.000 3.074 111 V HA 0.608 4.729 4.120 0.001 0.000 0.314 111 V C -0.284 175.824 176.094 0.024 0.000 1.117 111 V CA -1.159 61.197 62.300 0.094 0.000 1.014 111 V CB 2.272 34.174 31.823 0.132 0.000 1.057 111 V HN 0.635 nan 8.190 nan 0.000 0.438 112 K N 1.877 122.255 120.400 -0.038 0.000 2.227 112 K HA 0.670 4.990 4.320 0.001 0.000 0.280 112 K C -1.113 175.377 176.600 -0.183 0.000 1.041 112 K CA -0.535 55.698 56.287 -0.090 0.000 0.905 112 K CB 1.857 34.311 32.500 -0.076 0.000 1.068 112 K HN 0.622 nan 8.250 nan 0.000 0.470 113 V N 5.441 125.217 119.914 -0.229 0.000 2.370 113 V HA 0.271 4.391 4.120 0.001 0.000 0.279 113 V C -0.098 175.808 176.094 -0.314 0.000 1.029 113 V CA -0.824 61.267 62.300 -0.348 0.000 0.870 113 V CB 0.954 32.533 31.823 -0.407 0.000 0.984 113 V HN 0.588 nan 8.190 nan 0.000 0.451 114 L N 5.364 126.321 121.223 -0.444 0.000 2.275 114 L HA 0.676 5.016 4.340 0.001 0.000 0.288 114 L C 0.292 176.803 176.870 -0.599 0.000 1.046 114 L CA 0.034 54.560 54.840 -0.524 0.000 0.805 114 L CB 1.579 43.179 42.059 -0.765 0.000 1.193 114 L HN 0.807 nan 8.230 nan 0.000 0.426 115 S N -0.453 115.118 115.700 -0.214 0.000 2.570 115 S HA 0.441 4.911 4.470 0.001 0.000 0.286 115 S C -0.117 174.646 174.600 0.272 0.000 1.099 115 S CA -0.705 57.507 58.200 0.020 0.000 0.913 115 S CB 2.379 65.564 63.200 -0.026 0.000 1.085 115 S HN 0.680 nan 8.310 nan 0.000 0.480 116 H N 1.899 121.113 119.070 0.240 0.000 2.300 116 H HA 0.467 5.024 4.556 0.001 0.000 0.322 116 H C -0.014 175.348 175.328 0.056 0.000 1.088 116 H CA 0.978 57.112 56.048 0.144 0.000 1.532 116 H CB 0.154 29.950 29.762 0.056 0.000 1.488 116 H HN 0.609 nan 8.280 nan 0.000 0.607 117 K N 0.262 120.492 120.400 -0.284 0.000 2.800 117 K HA 0.307 4.628 4.320 0.001 0.000 0.185 117 K C -0.121 176.410 176.600 -0.115 0.000 1.082 117 K CA 0.272 56.374 56.287 -0.309 0.000 0.978 117 K CB 0.770 33.037 32.500 -0.387 0.000 1.364 117 K HN 0.741 nan 8.250 nan 0.000 0.592 118 G N 1.052 109.811 108.800 -0.067 0.000 2.189 118 G HA2 -0.284 3.677 3.960 0.001 0.000 0.267 118 G HA3 -0.284 3.677 3.960 0.001 0.000 0.267 118 G C -0.064 174.831 174.900 -0.008 0.000 0.975 118 G CA -0.036 45.043 45.100 -0.035 0.000 0.644 118 G HN 0.497 nan 8.290 nan 0.000 0.537 119 N N 0.491 119.208 118.700 0.029 0.000 2.457 119 N HA 0.451 5.191 4.740 0.001 0.000 0.250 119 N C 0.171 175.753 175.510 0.119 0.000 0.982 119 N CA -0.180 52.908 53.050 0.065 0.000 0.941 119 N CB 1.406 39.941 38.487 0.081 0.000 1.120 119 N HN 0.068 nan 8.380 nan 0.000 0.505 120 V N 5.731 125.666 119.914 0.034 0.000 2.455 120 V HA 0.134 4.255 4.120 0.001 0.000 0.273 120 V C 0.854 176.951 176.094 0.005 0.000 1.045 120 V CA 0.026 62.293 62.300 -0.055 0.000 0.976 120 V CB -0.151 31.594 31.823 -0.130 0.000 0.993 120 V HN 0.605 nan 8.190 nan 0.000 0.475 121 F N 1.949 121.851 119.950 -0.080 0.000 2.767 121 F HA 0.814 5.341 4.527 0.001 0.000 0.323 121 F C 0.675 176.416 175.800 -0.099 0.000 1.091 121 F CA 0.114 58.066 58.000 -0.079 0.000 1.192 121 F CB 0.335 39.294 39.000 -0.068 0.000 1.056 121 F HN 0.612 nan 8.300 nan 0.000 0.571 122 G N 1.151 109.636 108.800 -0.526 0.000 2.340 122 G HA2 0.503 4.463 3.960 0.001 0.000 0.299 122 G HA3 0.503 4.463 3.960 0.001 0.000 0.299 122 G C -2.013 172.603 174.900 -0.473 0.000 1.291 122 G CA -0.393 44.469 45.100 -0.397 0.000 0.841 122 G HN 0.555 nan 8.290 nan 0.000 0.500 123 I N -3.098 117.270 120.570 -0.338 0.000 3.074 123 I HA 0.889 5.060 4.170 0.001 0.000 0.310 123 I C -0.932 175.063 176.117 -0.203 0.000 1.153 123 I CA -1.046 60.072 61.300 -0.304 0.000 0.993 123 I CB 2.814 40.638 38.000 -0.293 0.000 1.237 123 I HN 0.561 nan 8.210 nan 0.000 0.443 124 E N 4.427 124.530 120.200 -0.161 0.000 2.325 124 E HA 0.482 4.833 4.350 0.001 0.000 0.248 124 E C -2.690 173.865 176.600 -0.075 0.000 0.912 124 E CA -2.107 54.230 56.400 -0.105 0.000 0.782 124 E CB 1.784 31.431 29.700 -0.089 0.000 1.264 124 E HN 0.473 nan 8.360 nan 0.000 0.417 125 P HA 0.197 nan 4.420 nan 0.000 0.274 125 P C -2.530 174.750 177.300 -0.034 0.000 1.260 125 P CA -1.310 61.768 63.100 -0.036 0.000 0.793 125 P CB -0.264 31.416 31.700 -0.034 0.000 1.048 126 P HA 0.031 nan 4.420 nan 0.000 0.267 126 P C 0.582 177.826 177.300 -0.093 0.000 1.200 126 P CA 0.124 63.215 63.100 -0.014 0.000 0.772 126 P CB 0.287 32.009 31.700 0.038 0.000 0.855 127 N N 0.558 119.155 118.700 -0.172 0.000 2.166 127 N HA -0.068 4.673 4.740 0.001 0.000 0.186 127 N C 0.174 175.199 175.510 -0.808 0.000 1.019 127 N CA 1.284 54.038 53.050 -0.493 0.000 0.856 127 N CB -0.377 37.769 38.487 -0.568 0.000 0.993 127 N HN 0.413 nan 8.380 nan 0.000 0.426 128 F N -1.035 118.917 119.950 0.003 0.000 2.563 128 F HA 0.523 5.051 4.527 0.001 0.000 0.316 128 F C 0.184 175.989 175.800 0.009 0.000 1.076 128 F CA -1.350 56.644 58.000 -0.009 0.000 0.921 128 F CB 1.672 40.658 39.000 -0.024 0.000 1.209 128 F HN -0.305 nan 8.300 nan 0.000 0.462 129 V N -1.599 118.431 119.914 0.193 0.000 3.130 129 V HA 0.740 4.861 4.120 0.001 0.000 0.310 129 V C -1.280 174.879 176.094 0.108 0.000 1.158 129 V CA -0.963 61.419 62.300 0.136 0.000 1.029 129 V CB 2.210 34.113 31.823 0.133 0.000 1.057 129 V HN 0.785 nan 8.190 nan 0.000 0.436 130 E N 2.295 122.551 120.200 0.094 0.000 2.216 130 E HA 0.732 5.082 4.350 0.001 0.000 0.260 130 E C -1.495 175.157 176.600 0.087 0.000 0.880 130 E CA -0.503 55.941 56.400 0.073 0.000 0.765 130 E CB 2.344 32.078 29.700 0.057 0.000 1.174 130 E HN 0.627 nan 8.360 nan 0.000 0.417 131 L N 1.805 123.084 121.223 0.092 0.000 2.388 131 L HA 0.425 4.766 4.340 0.001 0.000 0.264 131 L C -0.101 176.827 176.870 0.097 0.000 0.998 131 L CA -0.919 53.986 54.840 0.108 0.000 0.817 131 L CB 2.354 44.504 42.059 0.152 0.000 1.338 131 L HN 0.516 nan 8.230 nan 0.000 0.414 132 E N 1.111 121.364 120.200 0.088 0.000 2.313 132 E HA 0.277 4.627 4.350 0.001 0.000 0.276 132 E C -1.111 175.538 176.600 0.081 0.000 1.031 132 E CA -0.646 55.800 56.400 0.077 0.000 0.857 132 E CB 1.622 31.360 29.700 0.064 0.000 1.040 132 E HN 0.304 nan 8.360 nan 0.000 0.408 133 V N 4.766 124.723 119.914 0.073 0.000 2.439 133 V HA 0.005 4.125 4.120 0.001 0.000 0.271 133 V C 1.342 177.467 176.094 0.051 0.000 1.040 133 V CA 0.564 62.902 62.300 0.062 0.000 1.002 133 V CB 0.782 32.633 31.823 0.047 0.000 1.000 133 V HN 0.935 nan 8.190 nan 0.000 0.477 134 T N -0.373 114.211 114.554 0.049 0.000 3.014 134 T HA 0.202 4.553 4.350 0.001 0.000 0.250 134 T C 0.296 175.014 174.700 0.030 0.000 1.060 134 T CA 0.058 62.181 62.100 0.039 0.000 1.040 134 T CB 0.375 69.267 68.868 0.041 0.000 0.971 134 T HN 0.570 nan 8.240 nan 0.000 0.497 135 D N 0.074 120.490 120.400 0.027 0.000 2.886 135 D HA 0.509 5.150 4.640 0.001 0.000 0.216 135 D C -1.493 174.813 176.300 0.009 0.000 1.256 135 D CA -0.072 53.939 54.000 0.018 0.000 0.844 135 D CB 2.447 43.257 40.800 0.016 0.000 1.669 135 D HN 0.147 nan 8.370 nan 0.000 0.513 136 T N 0.566 115.121 114.554 0.001 0.000 2.827 136 T HA 0.174 4.524 4.350 0.001 0.000 0.328 136 T C -1.525 173.167 174.700 -0.014 0.000 1.598 136 T CA -0.577 61.515 62.100 -0.014 0.000 1.043 136 T CB 1.648 70.498 68.868 -0.031 0.000 1.447 136 T HN 0.227 nan 8.240 nan 0.000 0.491 137 E N 3.857 124.041 120.200 -0.025 0.000 2.406 137 E HA 0.293 4.643 4.350 0.001 0.000 0.258 137 E C -2.162 174.423 176.600 -0.026 0.000 1.043 137 E CA -1.242 55.144 56.400 -0.024 0.000 0.929 137 E CB 0.542 30.220 29.700 -0.036 0.000 0.969 137 E HN 0.256 nan 8.360 nan 0.000 0.462 138 P HA 0.147 nan 4.420 nan 0.000 0.265 138 P C -0.279 177.023 177.300 0.003 0.000 1.187 138 P CA 0.136 63.249 63.100 0.021 0.000 0.766 138 P CB 1.010 32.742 31.700 0.053 0.000 0.820 139 G N 1.196 110.005 108.800 0.015 0.000 2.645 139 G HA2 0.747 4.708 3.960 0.001 0.000 0.292 139 G HA3 0.747 4.708 3.960 0.001 0.000 0.292 139 G C -1.667 173.275 174.900 0.070 0.000 1.415 139 G CA -0.826 44.222 45.100 -0.087 0.000 0.785 139 G HN 0.460 nan 8.290 nan 0.000 0.483 149 T N -0.581 113.909 114.554 -0.106 0.000 2.916 149 T HA 0.891 5.242 4.350 0.001 0.000 0.292 149 T C -0.566 174.054 174.700 -0.134 0.000 1.064 149 T CA -0.584 61.426 62.100 -0.151 0.000 1.011 149 T CB 1.933 70.722 68.868 -0.132 0.000 1.152 149 T HN 1.289 nan 8.240 nan 0.000 0.510 150 K N -0.282 120.025 120.400 -0.156 0.000 2.482 150 K HA 0.697 5.018 4.320 0.001 0.000 0.257 150 K C -3.177 173.363 176.600 -0.101 0.000 0.969 150 K CA -2.308 53.908 56.287 -0.117 0.000 0.842 150 K CB 1.979 34.404 32.500 -0.125 0.000 1.359 150 K HN 0.372 nan 8.250 nan 0.000 0.441 151 P HA 0.199 nan 4.420 nan 0.000 0.275 151 P C -1.188 176.091 177.300 -0.035 0.000 1.228 151 P CA -0.272 62.805 63.100 -0.039 0.000 0.786 151 P CB 1.403 33.091 31.700 -0.020 0.000 0.927 152 A N 3.177 125.990 122.820 -0.013 0.000 2.539 152 A HA 0.666 4.986 4.320 0.001 0.000 0.296 152 A C -0.857 176.750 177.584 0.039 0.000 1.073 152 A CA -0.698 51.339 52.037 0.001 0.000 0.700 152 A CB 1.188 20.178 19.000 -0.016 0.000 1.296 152 A HN 0.346 nan 8.150 nan 0.000 0.405 153 I N 2.188 122.782 120.570 0.041 0.000 2.392 153 I HA 0.486 4.656 4.170 0.001 0.000 0.295 153 I C 0.512 176.676 176.117 0.078 0.000 0.985 153 I CA -0.344 60.992 61.300 0.059 0.000 1.221 153 I CB 1.079 39.103 38.000 0.039 0.000 1.366 153 I HN 0.598 nan 8.210 nan 0.000 0.467 154 V N 3.382 123.365 119.914 0.114 0.000 3.177 154 V HA 0.492 4.612 4.120 0.001 0.000 0.319 154 V C 1.192 177.349 176.094 0.104 0.000 1.125 154 V CA -0.621 61.757 62.300 0.129 0.000 1.029 154 V CB 1.284 33.230 31.823 0.206 0.000 1.119 154 V HN 0.854 nan 8.190 nan 0.000 0.452 155 E N 0.086 120.348 120.200 0.104 0.000 2.265 155 E HA -0.198 4.152 4.350 0.001 0.000 0.196 155 E C 1.556 178.200 176.600 0.073 0.000 0.996 155 E CA 1.628 58.075 56.400 0.079 0.000 0.832 155 E CB -0.629 29.116 29.700 0.076 0.000 0.756 155 E HN 0.969 nan 8.360 nan 0.000 0.491 156 T N -3.077 111.531 114.554 0.090 0.000 3.113 156 T HA 0.210 4.560 4.350 0.001 0.000 0.263 156 T C 1.638 176.359 174.700 0.035 0.000 1.143 156 T CA 0.623 62.765 62.100 0.070 0.000 1.090 156 T CB 0.115 69.026 68.868 0.072 0.000 0.922 156 T HN 0.489 nan 8.240 nan 0.000 0.521 157 G N 0.930 109.751 108.800 0.034 0.000 2.213 157 G HA2 -0.051 3.909 3.960 0.001 0.000 0.236 157 G HA3 -0.051 3.909 3.960 0.001 0.000 0.236 157 G C 0.347 175.244 174.900 -0.004 0.000 0.991 157 G CA -0.110 45.000 45.100 0.016 0.000 0.629 157 G HN 1.179 nan 8.290 nan 0.000 0.517 158 A N 0.330 123.129 122.820 -0.036 0.000 2.332 158 A HA 0.761 5.081 4.320 0.001 0.000 0.258 158 A C 0.889 178.496 177.584 0.037 0.000 1.087 158 A CA 1.006 52.983 52.037 -0.102 0.000 0.802 158 A CB 0.513 19.251 19.000 -0.437 0.000 1.042 158 A HN 1.919 nan 8.150 nan 0.000 0.489 159 S N 0.424 116.154 115.700 0.051 0.000 2.651 159 S HA 0.800 5.270 4.470 0.001 0.000 0.291 159 S C -0.355 174.376 174.600 0.219 0.000 1.141 159 S CA -0.548 57.718 58.200 0.110 0.000 1.027 159 S CB 1.131 64.366 63.200 0.058 0.000 1.043 159 S HN 1.115 nan 8.310 nan 0.000 0.530 160 I N -0.021 120.652 120.570 0.171 0.000 2.828 160 I HA 0.362 4.533 4.170 0.001 0.000 0.295 160 I C -1.646 174.497 176.117 0.044 0.000 1.459 160 I CA -0.794 60.602 61.300 0.160 0.000 1.015 160 I CB 1.980 40.090 38.000 0.184 0.000 1.345 160 I HN 0.721 nan 8.210 nan 0.000 0.449 161 K N 5.851 126.257 120.400 0.011 0.000 2.297 161 K HA 0.524 4.844 4.320 0.001 0.000 0.286 161 K C -0.755 175.758 176.600 -0.145 0.000 1.053 161 K CA -0.444 55.809 56.287 -0.057 0.000 0.940 161 K CB 1.500 33.974 32.500 -0.043 0.000 1.019 161 K HN 0.402 nan 8.250 nan 0.000 0.475 162 V N 0.404 120.165 119.914 -0.254 0.000 3.040 162 V HA 0.566 4.686 4.120 0.001 0.000 0.312 162 V C -2.793 172.963 176.094 -0.564 0.000 1.115 162 V CA -3.121 58.862 62.300 -0.528 0.000 0.998 162 V CB 1.691 33.223 31.823 -0.484 0.000 1.042 162 V HN 0.514 nan 8.190 nan 0.000 0.433 163 P HA 0.295 nan 4.420 nan 0.000 0.270 163 P C 1.025 177.884 177.300 -0.734 0.000 1.223 163 P CA -0.154 62.472 63.100 -0.791 0.000 0.785 163 P CB 0.483 31.426 31.700 -1.261 0.000 0.923 164 L N 0.525 121.458 121.223 -0.483 0.000 2.265 164 L HA -0.129 4.212 4.340 0.001 0.000 0.215 164 L C 1.768 178.516 176.870 -0.204 0.000 1.117 164 L CA 1.492 56.161 54.840 -0.283 0.000 0.782 164 L CB -0.850 41.103 42.059 -0.177 0.000 0.914 164 L HN 0.443 nan 8.230 nan 0.000 0.441 165 F N -2.158 117.755 119.950 -0.061 0.000 2.765 165 F HA 0.272 4.800 4.527 0.001 0.000 0.302 165 F C 0.694 176.494 175.800 0.000 0.000 1.111 165 F CA -0.731 57.269 58.000 0.000 0.000 1.359 165 F CB -1.107 37.914 39.000 0.035 0.000 1.097 165 F HN -0.318 nan 8.300 nan 0.000 0.577 166 V N 3.497 123.257 119.914 -0.256 0.000 2.432 166 V HA 0.216 4.337 4.120 0.001 0.000 0.271 166 V C -0.329 175.731 176.094 -0.057 0.000 1.046 166 V CA -0.413 61.822 62.300 -0.108 0.000 0.945 166 V CB 0.350 32.015 31.823 -0.264 0.000 0.992 166 V HN 0.310 nan 8.190 nan 0.000 0.471 167 N N 3.130 121.843 118.700 0.022 0.000 2.453 167 N HA 0.339 5.080 4.740 0.001 0.000 0.290 167 N C -0.447 175.082 175.510 0.031 0.000 1.250 167 N CA -0.938 52.126 53.050 0.024 0.000 0.815 167 N CB 1.749 40.269 38.487 0.055 0.000 1.381 167 N HN 0.598 nan 8.380 nan 0.000 0.510 168 K N -0.019 120.397 120.400 0.027 0.000 2.524 168 K HA 0.095 4.416 4.320 0.001 0.000 0.279 168 K C 0.901 177.525 176.600 0.040 0.000 0.993 168 K CA 1.344 57.650 56.287 0.031 0.000 1.030 168 K CB -0.207 32.309 32.500 0.027 0.000 0.891 168 K HN 0.719 nan 8.250 nan 0.000 0.488 169 G N 3.056 111.881 108.800 0.042 0.000 2.258 169 G HA2 -0.211 3.749 3.960 0.001 0.000 0.233 169 G HA3 -0.211 3.749 3.960 0.001 0.000 0.233 169 G C -0.426 174.506 174.900 0.053 0.000 1.006 169 G CA 0.174 45.301 45.100 0.045 0.000 0.620 169 G HN 0.725 nan 8.290 nan 0.000 0.511 170 D N 1.330 121.766 120.400 0.061 0.000 2.341 170 D HA 0.494 5.134 4.640 0.001 0.000 0.245 170 D C 0.791 177.138 176.300 0.079 0.000 1.106 170 D CA 0.011 54.056 54.000 0.075 0.000 0.905 170 D CB 0.915 41.770 40.800 0.092 0.000 1.202 170 D HN 0.174 nan 8.370 nan 0.000 0.426 171 I N 2.516 123.135 120.570 0.081 0.000 2.359 171 I HA 0.375 4.545 4.170 0.001 0.000 0.294 171 I C 0.514 176.686 176.117 0.092 0.000 0.987 171 I CA -0.709 60.638 61.300 0.078 0.000 1.225 171 I CB 0.664 38.700 38.000 0.061 0.000 1.366 171 I HN 0.293 nan 8.210 nan 0.000 0.466 172 I N 2.942 123.570 120.570 0.097 0.000 2.785 172 I HA 0.646 4.817 4.170 0.001 0.000 0.302 172 I C -0.304 175.832 176.117 0.031 0.000 1.069 172 I CA -1.086 60.274 61.300 0.101 0.000 1.045 172 I CB 2.365 40.500 38.000 0.226 0.000 1.236 172 I HN 0.542 nan 8.210 nan 0.000 0.429 173 R N 4.838 125.303 120.500 -0.057 0.000 2.312 173 R HA 0.757 5.097 4.340 0.001 0.000 0.311 173 R C -1.539 174.704 176.300 -0.095 0.000 1.004 173 R CA -0.457 55.602 56.100 -0.069 0.000 0.902 173 R CB 1.131 31.355 30.300 -0.127 0.000 1.073 173 R HN 0.796 nan 8.270 nan 0.000 0.457 174 I N 2.564 123.126 120.570 -0.014 0.000 2.545 174 I HA 0.166 4.336 4.170 0.001 0.000 0.292 174 I C -0.672 175.481 176.117 0.059 0.000 1.040 174 I CA -0.920 60.333 61.300 -0.078 0.000 1.068 174 I CB 2.123 39.947 38.000 -0.293 0.000 1.251 174 I HN 0.563 nan 8.210 nan 0.000 0.424 175 D N 3.898 124.318 120.400 0.034 0.000 2.325 175 D HA 0.064 4.704 4.640 0.001 0.000 0.251 175 D C 1.193 177.409 176.300 -0.139 0.000 1.196 175 D CA -0.032 53.937 54.000 -0.052 0.000 0.866 175 D CB 1.532 42.347 40.800 0.026 0.000 1.101 175 D HN 0.738 nan 8.370 nan 0.000 0.476 176 T N 1.794 116.251 114.554 -0.162 0.000 2.995 176 T HA -0.060 4.290 4.350 0.001 0.000 0.269 176 T C 1.711 176.400 174.700 -0.017 0.000 1.091 176 T CA 0.615 62.699 62.100 -0.028 0.000 1.128 176 T CB 0.158 69.019 68.868 -0.012 0.000 0.891 176 T HN 0.339 nan 8.240 nan 0.000 0.492 177 R N 1.210 121.656 120.500 -0.091 0.000 2.062 177 R HA 0.009 4.349 4.340 0.001 0.000 0.229 177 R C 2.987 179.284 176.300 -0.004 0.000 1.128 177 R CA 1.854 57.925 56.100 -0.050 0.000 0.960 177 R CB -0.621 29.630 30.300 -0.081 0.000 0.855 177 R HN 0.663 nan 8.270 nan 0.000 0.432 178 T N -3.425 111.123 114.554 -0.010 0.000 3.035 178 T HA 0.153 4.504 4.350 0.001 0.000 0.259 178 T C 1.461 176.185 174.700 0.039 0.000 1.078 178 T CA 0.613 62.723 62.100 0.016 0.000 1.132 178 T CB 0.512 69.387 68.868 0.013 0.000 0.900 178 T HN 0.404 nan 8.240 nan 0.000 0.480 179 G N 1.212 110.025 108.800 0.022 0.000 2.137 179 G HA2 -0.202 3.759 3.960 0.001 0.000 0.237 179 G HA3 -0.202 3.759 3.960 0.001 0.000 0.237 179 G C -0.332 174.483 174.900 -0.142 0.000 1.002 179 G CA 0.083 45.199 45.100 0.027 0.000 0.702 179 G HN 0.668 nan 8.290 nan 0.000 0.515 180 E N -0.951 119.184 120.200 -0.109 0.000 2.202 180 E HA 0.551 4.901 4.350 0.001 0.000 0.272 180 E C 0.187 176.767 176.600 -0.035 0.000 0.951 180 E CA -1.133 55.240 56.400 -0.044 0.000 0.813 180 E CB 1.386 31.098 29.700 0.020 0.000 1.151 180 E HN 0.300 nan 8.360 nan 0.000 0.398 184 R N 0.675 121.208 120.500 0.055 0.000 2.490 184 R HA 0.653 4.994 4.340 0.001 0.000 0.280 184 R C -0.459 175.868 176.300 0.045 0.000 1.077 184 R CA -0.046 56.133 56.100 0.132 0.000 1.065 184 R CB 1.140 31.573 30.300 0.222 0.000 1.003 184 R HN 0.440 nan 8.270 nan 0.000 0.470 185 V N 0.000 119.941 119.914 0.045 0.000 2.409 185 V HA 0.000 4.120 4.120 0.001 0.000 0.244 185 V CA 0.000 62.318 62.300 0.030 0.000 1.235 185 V CB 0.000 31.836 31.823 0.022 0.000 1.184 185 V HN 0.000 nan 8.190 nan 0.000 0.556