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 2wbl_1_C DATA FIRST_RESID 5 DATA SEQUENCE RFIKCVTVGD GAVGKTCMLI SYTGXXXXXX XXPTVFDNFS ANVVVDGSTV DATA SEQUENCE NLGLWDTAGQ EDYNRLRPLS YRGADVFLLA FSLISKASYE NIHKKWLPEL DATA SEQUENCE KHYAPGIPIV LVGTKLDLRD DKQFLKDHPG AASITTAQGE ELRKMIGAVR DATA SEQUENCE YLECSSKTQQ NVKAVFDTAI RVALRP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.232 176.300 -0.114 0.000 0.893 5 R CA 0.000 56.120 56.100 0.034 0.000 0.921 5 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 6 F N 1.087 121.050 119.950 0.022 0.000 2.574 6 F HA 0.800 5.324 4.527 -0.004 0.000 0.313 6 F C -0.091 175.731 175.800 0.037 0.000 1.130 6 F CA -1.006 57.014 58.000 0.033 0.000 0.936 6 F CB 2.496 41.516 39.000 0.033 0.000 1.219 6 F HN 0.529 nan 8.300 nan 0.000 0.445 7 I N 3.128 123.821 120.570 0.205 0.000 2.436 7 I HA 0.357 4.523 4.170 -0.006 0.000 0.289 7 I C -0.652 175.575 176.117 0.182 0.000 1.010 7 I CA -0.831 60.558 61.300 0.148 0.000 1.098 7 I CB 2.093 40.156 38.000 0.106 0.000 1.266 7 I HN 0.447 nan 8.210 nan 0.000 0.434 8 K N 6.031 126.501 120.400 0.115 0.000 2.240 8 K HA 0.488 4.804 4.320 -0.006 0.000 0.271 8 K C -1.307 175.312 176.600 0.033 0.000 1.018 8 K CA -0.383 55.968 56.287 0.106 0.000 0.874 8 K CB 1.349 33.813 32.500 -0.061 0.000 1.098 8 K HN 0.714 nan 8.250 nan 0.000 0.458 9 C N 5.428 124.834 119.300 0.177 0.000 2.340 9 C HA 0.623 5.079 4.460 -0.006 0.000 0.323 9 C C -1.029 174.106 174.990 0.241 0.000 1.260 9 C CA -0.428 58.678 59.018 0.147 0.000 1.464 9 C CB 0.201 28.073 27.740 0.220 0.000 2.156 9 C HN 0.611 nan 8.230 nan 0.000 0.476 10 V N 6.205 126.217 119.914 0.162 0.000 2.409 10 V HA 0.435 4.552 4.120 -0.006 0.000 0.291 10 V C 0.354 176.605 176.094 0.261 0.000 1.020 10 V CA -0.210 62.260 62.300 0.283 0.000 0.848 10 V CB 1.932 33.956 31.823 0.335 0.000 0.990 10 V HN 0.905 nan 8.190 nan 0.000 0.430 11 T N 5.038 119.701 114.554 0.181 0.000 2.749 11 T HA 0.503 4.849 4.350 -0.006 0.000 0.295 11 T C -0.115 174.571 174.700 -0.022 0.000 0.936 11 T CA -0.140 61.993 62.100 0.054 0.000 1.060 11 T CB 1.171 70.049 68.868 0.016 0.000 0.904 11 T HN 0.763 nan 8.240 nan 0.000 0.500 12 V N 1.334 121.175 119.914 -0.122 0.000 3.001 12 V HA 1.079 5.195 4.120 -0.006 0.000 0.314 12 V C -0.064 175.699 176.094 -0.551 0.000 1.099 12 V CA 0.020 62.098 62.300 -0.370 0.000 0.989 12 V CB 1.587 33.164 31.823 -0.410 0.000 1.040 12 V HN 1.180 nan 8.190 nan 0.000 0.434 13 G N 2.470 110.668 108.800 -1.004 0.000 2.356 13 G HA2 0.252 4.208 3.960 -0.006 0.000 0.288 13 G HA3 0.252 4.208 3.960 -0.006 0.000 0.288 13 G C -1.391 173.286 174.900 -0.372 0.000 1.302 13 G CA -0.244 44.335 45.100 -0.869 0.000 0.887 13 G HN 0.934 nan 8.290 nan 0.000 0.521 14 D N -0.454 120.060 120.400 0.190 0.000 2.273 14 D HA 0.473 5.110 4.640 -0.006 0.000 0.247 14 D C 1.285 177.692 176.300 0.179 0.000 1.313 14 D CA 1.136 55.350 54.000 0.356 0.000 0.974 14 D CB 0.039 41.032 40.800 0.321 0.000 1.157 14 D HN 0.714 nan 8.370 nan 0.000 0.533 15 G N -2.191 106.716 108.800 0.177 0.000 2.504 15 G HA2 0.449 4.405 3.960 -0.006 0.000 0.288 15 G HA3 0.449 4.405 3.960 -0.006 0.000 0.288 15 G C 0.047 175.003 174.900 0.093 0.000 1.182 15 G CA 0.066 45.236 45.100 0.116 0.000 0.894 15 G HN 0.774 nan 8.290 nan 0.000 0.521 16 A N -0.344 122.515 122.820 0.067 0.000 2.748 16 A HA -0.142 4.174 4.320 -0.006 0.000 0.297 16 A C 1.358 178.970 177.584 0.047 0.000 1.508 16 A CA 1.129 53.198 52.037 0.052 0.000 0.799 16 A CB -1.587 17.448 19.000 0.059 0.000 1.011 16 A HN 1.232 nan 8.150 nan 0.000 0.500 17 V N -1.733 118.203 119.914 0.037 0.000 3.379 17 V HA 0.459 4.575 4.120 -0.006 0.000 0.249 17 V C 2.016 178.096 176.094 -0.024 0.000 1.184 17 V CA 1.553 63.865 62.300 0.020 0.000 1.106 17 V CB 0.448 32.294 31.823 0.038 0.000 0.826 17 V HN 2.269 nan 8.190 nan 0.000 0.465 18 G N 0.214 109.001 108.800 -0.022 0.000 2.154 18 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.186 18 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.186 18 G C 0.738 175.608 174.900 -0.050 0.000 1.000 18 G CA 0.521 45.598 45.100 -0.038 0.000 0.664 18 G HN 0.367 nan 8.290 nan 0.000 0.513 19 K N -0.186 120.185 120.400 -0.049 0.000 2.030 19 K HA -0.184 4.132 4.320 -0.006 0.000 0.222 19 K C 2.667 179.218 176.600 -0.082 0.000 1.056 19 K CA 2.607 58.855 56.287 -0.064 0.000 0.957 19 K CB -0.368 32.098 32.500 -0.057 0.000 0.727 19 K HN 0.391 nan 8.250 nan 0.000 0.452 20 T N 0.225 114.744 114.554 -0.059 0.000 2.777 20 T HA -0.150 4.197 4.350 -0.006 0.000 0.266 20 T C 2.097 176.740 174.700 -0.096 0.000 1.040 20 T CA 1.325 63.381 62.100 -0.072 0.000 1.141 20 T CB -0.450 68.427 68.868 0.014 0.000 0.868 20 T HN 0.324 nan 8.240 nan 0.000 0.444 21 C N 1.304 120.572 119.300 -0.054 0.000 2.413 21 C HA -0.047 4.410 4.460 -0.006 0.000 0.276 21 C C 2.772 177.724 174.990 -0.063 0.000 1.248 21 C CA 0.854 59.844 59.018 -0.047 0.000 1.742 21 C CB -1.111 26.609 27.740 -0.034 0.000 2.017 21 C HN 0.602 nan 8.230 nan 0.000 0.481 22 M N 0.059 119.619 119.600 -0.066 0.000 2.080 22 M HA -0.170 4.306 4.480 -0.006 0.000 0.260 22 M C 1.994 178.267 176.300 -0.045 0.000 1.068 22 M CA 1.987 57.271 55.300 -0.028 0.000 1.109 22 M CB -0.223 32.369 32.600 -0.014 0.000 1.342 22 M HN 0.326 nan 8.290 nan 0.000 0.405 23 L N -0.060 121.033 121.223 -0.217 0.000 2.027 23 L HA -0.189 4.147 4.340 -0.006 0.000 0.206 23 L C 2.379 178.998 176.870 -0.417 0.000 1.074 23 L CA 1.213 55.733 54.840 -0.533 0.000 0.745 23 L CB -0.624 40.649 42.059 -1.310 0.000 0.898 23 L HN 0.365 nan 8.230 nan 0.000 0.433 24 I N -0.895 119.532 120.570 -0.238 0.000 2.163 24 I HA -0.359 3.808 4.170 -0.006 0.000 0.243 24 I C 2.857 178.938 176.117 -0.061 0.000 1.085 24 I CA 1.510 62.797 61.300 -0.022 0.000 1.347 24 I CB -0.402 37.617 38.000 0.030 0.000 1.044 24 I HN 0.299 nan 8.210 nan 0.000 0.408 25 S N 0.515 116.180 115.700 -0.058 0.000 2.365 25 S HA -0.317 4.149 4.470 -0.006 0.000 0.221 25 S C 2.222 176.797 174.600 -0.042 0.000 1.037 25 S CA 1.877 60.057 58.200 -0.034 0.000 1.060 25 S CB -0.642 62.556 63.200 -0.004 0.000 0.974 25 S HN 0.487 nan 8.310 nan 0.000 0.427 26 Y N 1.970 122.149 120.300 -0.201 0.000 2.151 26 Y HA -0.123 4.425 4.550 -0.004 0.000 0.284 26 Y C 2.487 178.203 175.900 -0.306 0.000 1.166 26 Y CA 2.300 60.224 58.100 -0.293 0.000 1.163 26 Y CB -1.071 37.014 38.460 -0.625 0.000 0.974 26 Y HN 0.345 nan 8.280 nan 0.000 0.511 27 T N -0.165 114.130 114.554 -0.431 0.000 2.739 27 T HA 0.156 4.503 4.350 -0.006 0.000 0.246 27 T C 1.071 175.561 174.700 -0.349 0.000 1.058 27 T CA 0.783 62.546 62.100 -0.561 0.000 1.184 27 T CB -1.100 67.385 68.868 -0.639 0.000 0.887 27 T HN 0.416 nan 8.240 nan 0.000 0.408 38 T N 1.289 115.861 114.554 0.029 0.000 2.933 38 T HA 0.516 4.862 4.350 -0.006 0.000 0.263 38 T C 0.251 174.986 174.700 0.058 0.000 0.925 38 T CA 0.719 62.843 62.100 0.040 0.000 1.156 38 T CB -1.023 67.865 68.868 0.034 0.000 0.916 38 T HN 0.758 nan 8.240 nan 0.000 0.601 39 V N 3.540 123.494 119.914 0.067 0.000 2.443 39 V HA 0.579 4.695 4.120 -0.006 0.000 0.293 39 V C -0.777 175.390 176.094 0.122 0.000 1.021 39 V CA -1.204 61.141 62.300 0.076 0.000 0.848 39 V CB 1.100 32.941 31.823 0.031 0.000 0.998 39 V HN 0.735 nan 8.190 nan 0.000 0.424 40 F N 3.922 123.863 119.950 -0.015 0.000 2.375 40 F HA 0.543 5.065 4.527 -0.008 0.000 0.361 40 F C 0.329 176.115 175.800 -0.024 0.000 1.117 40 F CA -0.485 57.501 58.000 -0.023 0.000 1.037 40 F CB 0.770 39.759 39.000 -0.018 0.000 1.192 40 F HN 0.530 nan 8.300 nan 0.000 0.452 41 D N 4.521 124.656 120.400 -0.441 0.000 2.313 41 D HA 0.052 4.688 4.640 -0.006 0.000 0.247 41 D C -0.188 175.771 176.300 -0.568 0.000 1.094 41 D CA -0.163 53.614 54.000 -0.371 0.000 0.925 41 D CB 0.771 41.410 40.800 -0.269 0.000 1.188 41 D HN 0.554 nan 8.370 nan 0.000 0.430 42 N N 0.893 119.355 118.700 -0.398 0.000 2.294 42 N HA -0.036 4.700 4.740 -0.006 0.000 0.263 42 N C -0.688 174.625 175.510 -0.328 0.000 1.281 42 N CA 0.528 53.301 53.050 -0.461 0.000 0.846 42 N CB 0.365 38.440 38.487 -0.687 0.000 1.061 42 N HN 0.279 nan 8.380 nan 0.000 0.478 43 F N 1.788 121.515 119.950 -0.371 0.000 2.532 43 F HA 0.445 4.968 4.527 -0.008 0.000 0.321 43 F C -0.478 175.276 175.800 -0.075 0.000 1.089 43 F CA -0.565 57.288 58.000 -0.245 0.000 0.926 43 F CB 1.808 40.653 39.000 -0.258 0.000 1.168 43 F HN 0.163 nan 8.300 nan 0.000 0.459 44 S N 3.840 119.058 115.700 -0.804 0.000 2.619 44 S HA 0.893 5.360 4.470 -0.006 0.000 0.280 44 S C -1.394 172.757 174.600 -0.749 0.000 1.150 44 S CA -0.194 57.702 58.200 -0.508 0.000 0.978 44 S CB 1.091 64.164 63.200 -0.211 0.000 1.041 44 S HN 1.156 nan 8.310 nan 0.000 0.485 45 A N 3.831 126.393 122.820 -0.431 0.000 2.587 45 A HA 0.755 5.071 4.320 -0.006 0.000 0.293 45 A C -1.172 176.347 177.584 -0.108 0.000 1.087 45 A CA -0.897 50.975 52.037 -0.274 0.000 0.692 45 A CB 1.003 19.892 19.000 -0.186 0.000 1.291 45 A HN 0.669 nan 8.150 nan 0.000 0.407 46 N N 0.338 118.979 118.700 -0.097 0.000 2.497 46 N HA 0.426 5.163 4.740 -0.006 0.000 0.268 46 N C -0.301 175.193 175.510 -0.027 0.000 1.171 46 N CA 0.206 53.211 53.050 -0.074 0.000 0.948 46 N CB 1.331 39.770 38.487 -0.079 0.000 1.069 46 N HN 1.003 nan 8.380 nan 0.000 0.460 47 V N -0.392 119.513 119.914 -0.014 0.000 2.876 47 V HA 0.679 4.795 4.120 -0.006 0.000 0.312 47 V C -0.055 176.039 176.094 0.001 0.000 1.085 47 V CA -1.155 61.153 62.300 0.013 0.000 0.945 47 V CB 1.579 33.438 31.823 0.059 0.000 1.017 47 V HN 0.347 nan 8.190 nan 0.000 0.428 48 V N 2.771 122.689 119.914 0.005 0.000 2.465 48 V HA 0.849 4.965 4.120 -0.006 0.000 0.279 48 V C -0.197 175.906 176.094 0.015 0.000 1.045 48 V CA -0.206 62.095 62.300 0.002 0.000 0.938 48 V CB 1.065 32.887 31.823 -0.002 0.000 0.986 48 V HN 0.957 nan 8.190 nan 0.000 0.467 49 V N 3.406 123.327 119.914 0.011 0.000 2.487 49 V HA 0.577 4.693 4.120 -0.006 0.000 0.298 49 V C 0.854 176.955 176.094 0.012 0.000 1.028 49 V CA 0.019 62.330 62.300 0.018 0.000 0.860 49 V CB 0.741 32.577 31.823 0.022 0.000 0.991 49 V HN 1.327 nan 8.190 nan 0.000 0.427 50 D N 2.633 123.041 120.400 0.013 0.000 2.781 50 D HA 0.110 4.747 4.640 -0.006 0.000 0.221 50 D C 1.655 177.959 176.300 0.006 0.000 1.224 50 D CA 1.925 55.931 54.000 0.010 0.000 0.625 50 D CB -1.122 39.685 40.800 0.011 0.000 0.987 50 D HN 2.077 nan 8.370 nan 0.000 0.402 51 G N -2.134 106.668 108.800 0.004 0.000 3.038 51 G HA2 0.184 4.141 3.960 -0.006 0.000 0.197 51 G HA3 0.184 4.141 3.960 -0.006 0.000 0.197 51 G C 0.732 175.630 174.900 -0.003 0.000 1.925 51 G CA 0.525 45.625 45.100 0.001 0.000 1.405 51 G HN 1.456 nan 8.290 nan 0.000 0.524 52 S N 0.512 116.209 115.700 -0.005 0.000 2.718 52 S HA 0.710 5.177 4.470 -0.006 0.000 0.300 52 S C 0.195 174.784 174.600 -0.018 0.000 1.117 52 S CA 0.432 58.625 58.200 -0.012 0.000 1.002 52 S CB 1.665 64.858 63.200 -0.011 0.000 1.092 52 S HN 1.320 nan 8.310 nan 0.000 0.542 53 T N -0.198 114.337 114.554 -0.032 0.000 2.806 53 T HA 0.632 4.979 4.350 -0.006 0.000 0.290 53 T C -0.168 174.488 174.700 -0.073 0.000 0.966 53 T CA -0.676 61.397 62.100 -0.046 0.000 1.060 53 T CB 0.409 69.245 68.868 -0.053 0.000 0.927 53 T HN 0.538 nan 8.240 nan 0.000 0.485 54 V N 1.725 121.596 119.914 -0.072 0.000 2.815 54 V HA 0.644 4.760 4.120 -0.006 0.000 0.314 54 V C -0.304 175.701 176.094 -0.150 0.000 1.064 54 V CA -1.227 61.008 62.300 -0.110 0.000 0.952 54 V CB 1.934 33.728 31.823 -0.048 0.000 1.020 54 V HN 0.943 nan 8.190 nan 0.000 0.439 55 N N 2.696 121.232 118.700 -0.273 0.000 2.426 55 N HA 0.375 5.112 4.740 -0.006 0.000 0.257 55 N C -1.213 174.253 175.510 -0.075 0.000 1.002 55 N CA -0.301 52.590 53.050 -0.265 0.000 0.942 55 N CB 1.435 39.571 38.487 -0.585 0.000 1.112 55 N HN 0.783 nan 8.380 nan 0.000 0.499 56 L N 3.195 124.425 121.223 0.012 0.000 2.264 56 L HA 0.547 4.884 4.340 -0.006 0.000 0.289 56 L C 0.278 177.252 176.870 0.173 0.000 1.044 56 L CA -0.414 54.502 54.840 0.128 0.000 0.807 56 L CB 1.024 43.194 42.059 0.185 0.000 1.192 56 L HN 0.496 nan 8.230 nan 0.000 0.425 57 G N 6.513 115.466 108.800 0.256 0.000 2.437 57 G HA2 0.561 4.517 3.960 -0.006 0.000 0.315 57 G HA3 0.561 4.517 3.960 -0.006 0.000 0.315 57 G C -1.110 174.071 174.900 0.468 0.000 1.210 57 G CA -0.512 44.783 45.100 0.325 0.000 0.943 57 G HN 0.563 nan 8.290 nan 0.000 0.471 58 L N 1.807 123.297 121.223 0.445 0.000 2.295 58 L HA 0.554 4.890 4.340 -0.006 0.000 0.285 58 L C -0.911 176.249 176.870 0.483 0.000 1.035 58 L CA -0.857 54.304 54.840 0.535 0.000 0.806 58 L CB 1.729 44.125 42.059 0.561 0.000 1.214 58 L HN 0.448 nan 8.230 nan 0.000 0.426 59 W N 1.741 123.219 121.300 0.296 0.000 2.600 59 W HA 0.345 5.001 4.660 -0.006 0.000 0.325 59 W C -0.098 176.545 176.519 0.207 0.000 1.034 59 W CA -0.527 56.966 57.345 0.246 0.000 1.226 59 W CB 1.280 30.834 29.460 0.156 0.000 1.379 59 W HN 0.300 nan 8.180 nan 0.000 0.466 60 D N 0.613 121.250 120.400 0.396 0.000 2.283 60 D HA 0.290 4.926 4.640 -0.006 0.000 0.248 60 D C 0.953 177.373 176.300 0.200 0.000 1.072 60 D CA 0.071 54.216 54.000 0.242 0.000 0.929 60 D CB 1.453 42.427 40.800 0.289 0.000 1.182 60 D HN 0.403 nan 8.370 nan 0.000 0.433 61 T N -0.447 114.165 114.554 0.096 0.000 3.084 61 T HA 0.473 4.820 4.350 -0.006 0.000 0.270 61 T C 0.689 175.407 174.700 0.030 0.000 1.008 61 T CA -0.146 61.979 62.100 0.041 0.000 0.900 61 T CB -0.017 68.817 68.868 -0.057 0.000 1.084 61 T HN 0.459 nan 8.240 nan 0.000 0.538 62 A N 0.784 123.634 122.820 0.050 0.000 2.598 62 A HA 0.450 4.767 4.320 -0.006 0.000 0.239 62 A C 1.783 179.411 177.584 0.073 0.000 1.032 62 A CA 0.777 52.847 52.037 0.055 0.000 0.760 62 A CB -1.119 17.920 19.000 0.064 0.000 0.946 62 A HN 1.632 nan 8.150 nan 0.000 0.512 63 G N 1.100 109.952 108.800 0.087 0.000 2.258 63 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.233 63 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.233 63 G C 1.109 176.094 174.900 0.141 0.000 1.006 63 G CA 0.856 46.021 45.100 0.109 0.000 0.620 63 G HN 0.820 nan 8.290 nan 0.000 0.511 64 Q N 0.475 120.352 119.800 0.128 0.000 2.084 64 Q HA -0.112 4.224 4.340 -0.006 0.000 0.202 64 Q C 2.421 178.585 176.000 0.273 0.000 0.978 64 Q CA 2.177 58.076 55.803 0.160 0.000 0.844 64 Q CB -0.143 28.659 28.738 0.107 0.000 0.898 64 Q HN 0.743 nan 8.270 nan 0.000 0.426 65 E N 0.662 121.070 120.200 0.347 0.000 2.187 65 E HA -0.226 4.120 4.350 -0.006 0.000 0.199 65 E C 1.138 177.883 176.600 0.241 0.000 1.004 65 E CA 1.829 58.485 56.400 0.427 0.000 0.813 65 E CB -0.173 29.768 29.700 0.402 0.000 0.736 65 E HN 0.464 nan 8.360 nan 0.000 0.468 66 D N -1.777 118.746 120.400 0.205 0.000 2.201 66 D HA -0.007 4.629 4.640 -0.006 0.000 0.209 66 D C -0.458 175.992 176.300 0.250 0.000 0.961 66 D CA 0.839 54.947 54.000 0.179 0.000 0.861 66 D CB 0.319 41.208 40.800 0.147 0.000 0.997 66 D HN 0.093 nan 8.370 nan 0.000 0.486 67 Y N 0.340 120.687 120.300 0.078 0.000 2.298 67 Y HA 0.232 4.778 4.550 -0.006 0.000 0.322 67 Y C 0.133 176.077 175.900 0.072 0.000 1.138 67 Y CA -1.195 56.942 58.100 0.062 0.000 1.127 67 Y CB 0.785 39.274 38.460 0.048 0.000 1.178 67 Y HN -0.313 nan 8.280 nan 0.000 0.428 68 N N 2.952 121.546 118.700 -0.176 0.000 2.166 68 N HA -0.127 4.609 4.740 -0.006 0.000 0.186 68 N C 1.258 176.631 175.510 -0.229 0.000 1.019 68 N CA 1.715 54.686 53.050 -0.131 0.000 0.856 68 N CB 0.173 38.611 38.487 -0.083 0.000 0.993 68 N HN 0.743 nan 8.380 nan 0.000 0.426 69 R N 0.129 120.320 120.500 -0.514 0.000 2.357 69 R HA -0.006 4.331 4.340 -0.006 0.000 0.202 69 R C 1.729 177.955 176.300 -0.124 0.000 1.047 69 R CA 0.092 55.990 56.100 -0.336 0.000 1.034 69 R CB -0.255 29.795 30.300 -0.417 0.000 0.875 69 R HN 0.353 nan 8.270 nan 0.000 0.473 70 L N 0.819 122.013 121.223 -0.048 0.000 2.141 70 L HA -0.080 4.257 4.340 -0.006 0.000 0.209 70 L C 0.258 177.150 176.870 0.037 0.000 1.094 70 L CA 1.545 56.436 54.840 0.085 0.000 0.763 70 L CB 0.135 42.285 42.059 0.151 0.000 0.908 70 L HN 0.142 nan 8.230 nan 0.000 0.437 71 R N -0.329 120.159 120.500 -0.019 0.000 2.585 71 R HA 0.226 4.562 4.340 -0.006 0.000 0.278 71 R C -1.968 174.256 176.300 -0.126 0.000 1.663 71 R CA -1.300 54.778 56.100 -0.037 0.000 1.592 71 R CB 0.675 30.960 30.300 -0.025 0.000 1.200 71 R HN 0.040 nan 8.270 nan 0.000 0.611 72 P HA -0.089 nan 4.420 nan 0.000 0.223 72 P C 0.837 178.056 177.300 -0.134 0.000 1.151 72 P CA 0.857 63.898 63.100 -0.099 0.000 0.787 72 P CB 0.388 32.075 31.700 -0.021 0.000 0.788 73 L N -1.723 119.443 121.223 -0.095 0.000 2.529 73 L HA 0.088 4.424 4.340 -0.006 0.000 0.223 73 L C 2.080 178.764 176.870 -0.309 0.000 1.113 73 L CA 0.329 55.095 54.840 -0.125 0.000 0.861 73 L CB -0.642 41.452 42.059 0.058 0.000 1.012 73 L HN -0.061 nan 8.230 nan 0.000 0.461 74 S N 0.050 115.542 115.700 -0.347 0.000 2.389 74 S HA -0.238 4.228 4.470 -0.006 0.000 0.231 74 S C 1.672 176.078 174.600 -0.323 0.000 1.052 74 S CA 1.911 59.855 58.200 -0.427 0.000 1.053 74 S CB -0.258 62.515 63.200 -0.711 0.000 0.886 74 S HN 0.507 nan 8.310 nan 0.000 0.456 75 Y N -0.327 119.904 120.300 -0.115 0.000 2.481 75 Y HA 0.320 4.866 4.550 -0.006 0.000 0.258 75 Y C 1.110 177.010 175.900 0.000 0.000 1.103 75 Y CA -0.712 57.418 58.100 0.050 0.000 1.287 75 Y CB 0.210 38.653 38.460 -0.028 0.000 1.108 75 Y HN -0.046 nan 8.280 nan 0.000 0.529 76 R N 1.379 121.875 120.500 -0.006 0.000 2.449 76 R HA 0.233 4.569 4.340 -0.006 0.000 0.296 76 R C 0.990 177.218 176.300 -0.120 0.000 1.047 76 R CA 0.730 56.813 56.100 -0.030 0.000 1.018 76 R CB -0.003 30.265 30.300 -0.054 0.000 0.962 76 R HN 0.461 nan 8.270 nan 0.000 0.428 77 G N 2.542 111.302 108.800 -0.067 0.000 2.203 77 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.263 77 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.263 77 G C 0.193 174.999 174.900 -0.156 0.000 1.012 77 G CA 0.286 45.328 45.100 -0.096 0.000 0.749 77 G HN 0.922 nan 8.290 nan 0.000 0.512 78 A N -0.503 122.197 122.820 -0.201 0.000 2.462 78 A HA 0.557 4.873 4.320 -0.006 0.000 0.243 78 A C 1.115 178.506 177.584 -0.321 0.000 1.076 78 A CA 0.695 52.523 52.037 -0.349 0.000 0.773 78 A CB 0.400 19.052 19.000 -0.580 0.000 1.010 78 A HN 0.234 nan 8.150 nan 0.000 0.493 79 D N 0.186 120.419 120.400 -0.279 0.000 2.379 79 D HA 0.175 4.811 4.640 -0.006 0.000 0.218 79 D C -0.075 176.085 176.300 -0.233 0.000 1.006 79 D CA 0.955 54.842 54.000 -0.189 0.000 0.893 79 D CB 0.941 41.696 40.800 -0.074 0.000 1.019 79 D HN 0.312 nan 8.370 nan 0.000 0.503 80 V N 0.457 120.181 119.914 -0.317 0.000 2.969 80 V HA 0.397 4.514 4.120 -0.006 0.000 0.304 80 V C -1.897 173.992 176.094 -0.340 0.000 1.192 80 V CA -0.762 61.377 62.300 -0.267 0.000 0.962 80 V CB 2.115 33.878 31.823 -0.100 0.000 1.045 80 V HN -0.145 nan 8.190 nan 0.000 0.428 81 F N 5.732 125.677 119.950 -0.009 0.000 2.469 81 F HA 0.632 5.156 4.527 -0.006 0.000 0.332 81 F C 0.030 175.799 175.800 -0.052 0.000 1.103 81 F CA -0.837 57.153 58.000 -0.017 0.000 0.979 81 F CB 1.946 40.940 39.000 -0.011 0.000 1.137 81 F HN 0.241 nan 8.300 nan 0.000 0.463 82 L N 5.232 126.534 121.223 0.131 0.000 2.283 82 L HA 0.394 4.730 4.340 -0.006 0.000 0.281 82 L C -0.660 176.201 176.870 -0.015 0.000 1.033 82 L CA -0.375 54.456 54.840 -0.015 0.000 0.848 82 L CB 0.861 42.821 42.059 -0.165 0.000 1.226 82 L HN 0.521 nan 8.230 nan 0.000 0.429 83 L N 3.561 124.788 121.223 0.006 0.000 2.313 83 L HA 0.570 4.906 4.340 -0.006 0.000 0.282 83 L C 0.348 177.233 176.870 0.026 0.000 1.092 83 L CA -0.022 54.810 54.840 -0.014 0.000 0.831 83 L CB 1.248 43.323 42.059 0.028 0.000 1.159 83 L HN 0.702 nan 8.230 nan 0.000 0.442 84 A N 5.004 127.817 122.820 -0.013 0.000 2.355 84 A HA 0.797 5.113 4.320 -0.006 0.000 0.317 84 A C -0.980 176.675 177.584 0.119 0.000 1.094 84 A CA -0.441 51.595 52.037 -0.001 0.000 0.764 84 A CB 1.025 19.971 19.000 -0.090 0.000 1.230 84 A HN 0.601 nan 8.150 nan 0.000 0.448 85 F N 0.791 120.760 119.950 0.032 0.000 2.603 85 F HA 0.819 5.343 4.527 -0.005 0.000 0.317 85 F C -0.011 175.840 175.800 0.085 0.000 1.066 85 F CA -0.921 57.122 58.000 0.072 0.000 0.941 85 F CB 1.499 40.560 39.000 0.103 0.000 1.291 85 F HN 0.448 nan 8.300 nan 0.000 0.472 86 S N 1.743 117.539 115.700 0.160 0.000 2.537 86 S HA 0.374 4.840 4.470 -0.006 0.000 0.275 86 S C 0.600 175.293 174.600 0.155 0.000 1.272 86 S CA -0.707 57.516 58.200 0.037 0.000 1.050 86 S CB 0.620 63.873 63.200 0.088 0.000 0.961 86 S HN 0.803 nan 8.310 nan 0.000 0.496 87 L N 4.652 125.876 121.223 0.002 0.000 2.551 87 L HA 0.121 4.457 4.340 -0.006 0.000 0.228 87 L C 1.249 178.212 176.870 0.155 0.000 1.153 87 L CA 0.675 55.595 54.840 0.133 0.000 0.851 87 L CB -0.418 41.661 42.059 0.033 0.000 0.959 87 L HN 0.786 nan 8.230 nan 0.000 0.451 88 I N -5.294 115.356 120.570 0.132 0.000 3.856 88 I HA 0.293 4.460 4.170 -0.006 0.000 0.330 88 I C 0.346 176.559 176.117 0.160 0.000 1.546 88 I CA -0.212 61.176 61.300 0.148 0.000 1.132 88 I CB 0.666 38.763 38.000 0.162 0.000 1.157 88 I HN -0.050 nan 8.210 nan 0.000 0.440 89 S N 1.035 116.845 115.700 0.183 0.000 2.775 89 S HA 0.538 5.004 4.470 -0.006 0.000 0.277 89 S C 0.781 175.495 174.600 0.189 0.000 1.156 89 S CA 0.139 58.441 58.200 0.169 0.000 1.081 89 S CB 1.392 64.692 63.200 0.167 0.000 1.054 89 S HN 0.371 nan 8.310 nan 0.000 0.482 90 K N 2.672 123.140 120.400 0.114 0.000 2.148 90 K HA 0.248 4.565 4.320 -0.006 0.000 0.204 90 K C 2.220 178.886 176.600 0.111 0.000 1.050 90 K CA 1.676 58.004 56.287 0.069 0.000 0.942 90 K CB -1.106 31.390 32.500 -0.007 0.000 0.724 90 K HN 1.007 nan 8.250 nan 0.000 0.446 91 A N 1.673 124.551 122.820 0.097 0.000 1.902 91 A HA -0.140 4.177 4.320 -0.006 0.000 0.217 91 A C 2.654 180.298 177.584 0.100 0.000 1.181 91 A CA 2.601 54.684 52.037 0.078 0.000 0.623 91 A CB -0.815 18.224 19.000 0.064 0.000 0.818 91 A HN 0.874 nan 8.150 nan 0.000 0.443 92 S N -1.653 114.145 115.700 0.165 0.000 2.382 92 S HA -0.249 4.217 4.470 -0.006 0.000 0.228 92 S C 1.944 176.667 174.600 0.204 0.000 1.027 92 S CA 1.487 59.820 58.200 0.222 0.000 0.991 92 S CB -0.836 62.534 63.200 0.282 0.000 0.823 92 S HN 0.649 nan 8.310 nan 0.000 0.469 93 Y N 2.124 122.420 120.300 -0.006 0.000 2.145 93 Y HA -0.083 4.463 4.550 -0.006 0.000 0.286 93 Y C 2.399 178.137 175.900 -0.270 0.000 1.145 93 Y CA 2.087 59.995 58.100 -0.319 0.000 1.148 93 Y CB -0.347 37.902 38.460 -0.351 0.000 0.981 93 Y HN 0.338 nan 8.280 nan 0.000 0.507 94 E N -0.166 120.049 120.200 0.024 0.000 2.110 94 E HA -0.212 4.134 4.350 -0.006 0.000 0.193 94 E C 1.779 178.007 176.600 -0.620 0.000 0.988 94 E CA 1.080 57.315 56.400 -0.275 0.000 0.804 94 E CB -0.153 29.507 29.700 -0.066 0.000 0.745 94 E HN 0.500 nan 8.360 nan 0.000 0.458 95 N N 0.742 119.279 118.700 -0.273 0.000 2.309 95 N HA -0.109 4.628 4.740 -0.006 0.000 0.182 95 N C 1.691 177.108 175.510 -0.155 0.000 1.018 95 N CA 0.636 53.551 53.050 -0.224 0.000 0.876 95 N CB -0.056 38.388 38.487 -0.073 0.000 0.972 95 N HN 0.157 nan 8.380 nan 0.000 0.434 96 I N 1.240 121.755 120.570 -0.092 0.000 2.151 96 I HA -0.284 3.883 4.170 -0.006 0.000 0.243 96 I C 2.171 178.257 176.117 -0.052 0.000 1.080 96 I CA 1.741 63.046 61.300 0.008 0.000 1.339 96 I CB -1.422 36.503 38.000 -0.125 0.000 1.039 96 I HN 0.378 nan 8.210 nan 0.000 0.409 97 H N 0.360 119.363 119.070 -0.113 0.000 2.431 97 H HA 0.159 4.711 4.556 -0.006 0.000 0.295 97 H C 2.108 177.385 175.328 -0.085 0.000 1.038 97 H CA 1.444 57.431 56.048 -0.101 0.000 1.360 97 H CB -0.696 28.989 29.762 -0.129 0.000 1.433 97 H HN 0.170 nan 8.280 nan 0.000 0.536 98 K N 1.378 121.604 120.400 -0.290 0.000 2.103 98 K HA 0.071 4.387 4.320 -0.006 0.000 0.204 98 K C 2.154 178.645 176.600 -0.183 0.000 1.052 98 K CA 1.587 57.782 56.287 -0.153 0.000 0.945 98 K CB -0.356 32.021 32.500 -0.205 0.000 0.722 98 K HN 0.559 nan 8.250 nan 0.000 0.443 99 K N -2.278 117.951 120.400 -0.285 0.000 2.362 99 K HA 0.110 4.426 4.320 -0.006 0.000 0.203 99 K C 1.942 178.291 176.600 -0.418 0.000 1.198 99 K CA 0.149 56.171 56.287 -0.442 0.000 0.908 99 K CB 0.013 32.090 32.500 -0.705 0.000 1.236 99 K HN 0.451 nan 8.250 nan 0.000 0.487 100 W N 1.062 122.313 121.300 -0.082 0.000 2.453 100 W HA 0.035 4.692 4.660 -0.005 0.000 0.289 100 W C 1.816 178.258 176.519 -0.129 0.000 1.215 100 W CA -0.251 57.037 57.345 -0.096 0.000 1.297 100 W CB -0.073 29.336 29.460 -0.084 0.000 1.113 100 W HN 0.121 nan 8.180 nan 0.000 0.551 101 L N 1.292 122.569 121.223 0.091 0.000 2.012 101 L HA -0.107 4.230 4.340 -0.006 0.000 0.210 101 L C -0.655 176.211 176.870 -0.006 0.000 1.073 101 L CA 2.132 56.987 54.840 0.026 0.000 0.748 101 L CB -1.806 40.269 42.059 0.026 0.000 0.891 101 L HN -0.249 nan 8.230 nan 0.000 0.431 102 P HA -0.168 nan 4.420 nan 0.000 0.217 102 P C 1.322 178.620 177.300 -0.004 0.000 1.148 102 P CA 1.318 64.404 63.100 -0.023 0.000 0.828 102 P CB -0.051 31.616 31.700 -0.055 0.000 0.783 103 E N -0.507 119.687 120.200 -0.011 0.000 2.028 103 E HA -0.080 4.266 4.350 -0.006 0.000 0.191 103 E C 2.138 178.674 176.600 -0.106 0.000 0.988 103 E CA 1.043 57.452 56.400 0.015 0.000 0.799 103 E CB -0.808 28.919 29.700 0.045 0.000 0.755 103 E HN 0.304 nan 8.360 nan 0.000 0.447 104 L N 0.583 121.647 121.223 -0.265 0.000 2.093 104 L HA -0.137 4.199 4.340 -0.006 0.000 0.208 104 L C 2.234 179.050 176.870 -0.090 0.000 1.085 104 L CA 0.926 55.544 54.840 -0.370 0.000 0.755 104 L CB -0.290 41.488 42.059 -0.468 0.000 0.904 104 L HN -0.050 nan 8.230 nan 0.000 0.435 105 K N -1.012 119.368 120.400 -0.033 0.000 2.439 105 K HA -0.134 4.183 4.320 -0.006 0.000 0.197 105 K C 1.806 178.422 176.600 0.026 0.000 1.041 105 K CA 0.680 56.972 56.287 0.009 0.000 0.970 105 K CB -0.250 32.256 32.500 0.009 0.000 0.773 105 K HN 0.315 nan 8.250 nan 0.000 0.479 106 H N -1.924 117.108 119.070 -0.064 0.000 2.388 106 H HA 0.082 4.634 4.556 -0.006 0.000 0.304 106 H C 1.110 176.353 175.328 -0.142 0.000 1.049 106 H CA 1.413 57.388 56.048 -0.121 0.000 1.371 106 H CB 0.119 29.776 29.762 -0.175 0.000 1.436 106 H HN 0.171 nan 8.280 nan 0.000 0.544 107 Y N -0.617 119.620 120.300 -0.105 0.000 2.448 107 Y HA 0.412 4.959 4.550 -0.006 0.000 0.289 107 Y C 0.805 176.687 175.900 -0.029 0.000 1.114 107 Y CA 0.545 58.597 58.100 -0.080 0.000 1.235 107 Y CB 0.833 39.317 38.460 0.039 0.000 1.045 107 Y HN 0.329 nan 8.280 nan 0.000 0.554 108 A N 0.526 123.429 122.820 0.139 0.000 3.474 108 A HA 0.325 4.641 4.320 -0.006 0.000 0.251 108 A C -2.830 174.829 177.584 0.124 0.000 1.062 108 A CA -1.059 51.078 52.037 0.166 0.000 0.945 108 A CB -0.347 18.865 19.000 0.353 0.000 1.296 108 A HN -0.119 nan 8.150 nan 0.000 0.592 109 P HA 0.287 nan 4.420 nan 0.000 0.271 109 P C 1.105 178.433 177.300 0.047 0.000 1.233 109 P CA 1.742 64.865 63.100 0.038 0.000 0.789 109 P CB 0.739 32.441 31.700 0.002 0.000 0.951 110 G N 0.485 109.311 108.800 0.043 0.000 2.175 110 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.265 110 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.265 110 G C 0.186 175.106 174.900 0.033 0.000 0.979 110 G CA -0.178 44.941 45.100 0.031 0.000 0.663 110 G HN 0.490 nan 8.290 nan 0.000 0.533 111 I N 2.383 122.990 120.570 0.061 0.000 2.342 111 I HA 0.285 4.451 4.170 -0.006 0.000 0.291 111 I C -1.484 174.669 176.117 0.061 0.000 1.010 111 I CA -2.881 58.433 61.300 0.023 0.000 1.308 111 I CB 0.782 38.767 38.000 -0.024 0.000 1.400 111 I HN -0.067 nan 8.210 nan 0.000 0.488 112 P HA 0.242 nan 4.420 nan 0.000 0.268 112 P C -0.574 176.772 177.300 0.076 0.000 1.205 112 P CA 0.066 63.186 63.100 0.034 0.000 0.771 112 P CB 1.019 32.720 31.700 0.001 0.000 0.858 113 I N 1.839 122.464 120.570 0.092 0.000 2.474 113 I HA 0.289 4.455 4.170 -0.006 0.000 0.294 113 I C -0.190 175.966 176.117 0.064 0.000 1.005 113 I CA -1.135 60.235 61.300 0.116 0.000 1.113 113 I CB 2.223 40.292 38.000 0.116 0.000 1.289 113 I HN -0.002 nan 8.210 nan 0.000 0.436 114 V N 6.676 126.617 119.914 0.045 0.000 2.357 114 V HA 0.305 4.421 4.120 -0.006 0.000 0.284 114 V C 0.071 176.189 176.094 0.040 0.000 1.018 114 V CA -0.638 61.671 62.300 0.015 0.000 0.841 114 V CB 1.687 33.474 31.823 -0.059 0.000 0.991 114 V HN 0.515 nan 8.190 nan 0.000 0.437 115 L N 5.944 127.236 121.223 0.114 0.000 2.360 115 L HA 0.407 4.743 4.340 -0.006 0.000 0.276 115 L C -0.659 176.337 176.870 0.209 0.000 1.121 115 L CA 0.093 55.064 54.840 0.218 0.000 0.845 115 L CB 1.336 43.593 42.059 0.330 0.000 1.143 115 L HN 0.452 nan 8.230 nan 0.000 0.452 116 V N 3.875 123.858 119.914 0.115 0.000 2.448 116 V HA 0.485 4.602 4.120 -0.006 0.000 0.295 116 V C 0.493 176.481 176.094 -0.178 0.000 1.025 116 V CA -0.642 61.621 62.300 -0.062 0.000 0.859 116 V CB 1.536 33.262 31.823 -0.161 0.000 0.988 116 V HN 0.869 nan 8.190 nan 0.000 0.431 117 G N 2.540 111.166 108.800 -0.290 0.000 2.415 117 G HA2 0.577 4.533 3.960 -0.006 0.000 0.317 117 G HA3 0.577 4.533 3.960 -0.006 0.000 0.317 117 G C 0.075 174.729 174.900 -0.411 0.000 1.152 117 G CA -0.160 44.547 45.100 -0.654 0.000 0.956 117 G HN 0.782 nan 8.290 nan 0.000 0.458 118 T N -0.463 113.854 114.554 -0.395 0.000 2.897 118 T HA 0.484 4.831 4.350 -0.006 0.000 0.278 118 T C 0.389 174.980 174.700 -0.183 0.000 0.981 118 T CA -0.596 61.366 62.100 -0.231 0.000 0.973 118 T CB 1.313 70.075 68.868 -0.178 0.000 1.092 118 T HN 0.558 nan 8.240 nan 0.000 0.543 119 K N -0.019 120.295 120.400 -0.143 0.000 3.192 119 K HA -0.133 4.184 4.320 -0.006 0.000 0.278 119 K C 0.928 177.447 176.600 -0.135 0.000 1.164 119 K CA 0.443 56.645 56.287 -0.143 0.000 0.816 119 K CB -2.179 30.232 32.500 -0.147 0.000 1.256 119 K HN 0.714 nan 8.250 nan 0.000 0.497 120 L N 1.441 122.593 121.223 -0.118 0.000 2.129 120 L HA -0.208 4.129 4.340 -0.006 0.000 0.212 120 L C 2.179 178.997 176.870 -0.087 0.000 1.087 120 L CA 2.533 57.317 54.840 -0.093 0.000 0.757 120 L CB -0.284 41.721 42.059 -0.090 0.000 0.896 120 L HN 0.397 nan 8.230 nan 0.000 0.434 121 D N -0.450 119.887 120.400 -0.104 0.000 2.219 121 D HA -0.229 4.407 4.640 -0.006 0.000 0.205 121 D C 2.028 178.246 176.300 -0.137 0.000 0.970 121 D CA 0.960 54.898 54.000 -0.103 0.000 0.851 121 D CB -0.305 40.433 40.800 -0.103 0.000 0.943 121 D HN 0.412 nan 8.370 nan 0.000 0.488 122 L N -0.122 120.979 121.223 -0.204 0.000 2.529 122 L HA 0.160 4.497 4.340 -0.006 0.000 0.223 122 L C 2.767 179.549 176.870 -0.147 0.000 1.113 122 L CA -0.167 54.483 54.840 -0.317 0.000 0.861 122 L CB -0.138 41.524 42.059 -0.662 0.000 1.012 122 L HN -0.072 nan 8.230 nan 0.000 0.461 123 R N 1.015 121.472 120.500 -0.072 0.000 2.081 123 R HA -0.173 4.163 4.340 -0.006 0.000 0.235 123 R C 0.438 176.760 176.300 0.037 0.000 1.131 123 R CA 2.043 58.144 56.100 0.003 0.000 0.960 123 R CB 0.065 30.375 30.300 0.017 0.000 0.856 123 R HN 0.281 nan 8.270 nan 0.000 0.436 124 D N 0.103 120.517 120.400 0.024 0.000 2.424 124 D HA 0.034 4.670 4.640 -0.006 0.000 0.220 124 D C -0.823 175.508 176.300 0.052 0.000 1.150 124 D CA -0.028 53.997 54.000 0.041 0.000 0.831 124 D CB 0.424 41.241 40.800 0.029 0.000 0.981 124 D HN 0.083 nan 8.370 nan 0.000 0.500 125 D N 1.074 121.512 120.400 0.063 0.000 2.455 125 D HA 0.068 4.704 4.640 -0.006 0.000 0.234 125 D C 1.579 177.970 176.300 0.150 0.000 1.224 125 D CA 0.083 54.141 54.000 0.096 0.000 0.999 125 D CB 0.322 41.174 40.800 0.086 0.000 1.072 125 D HN 0.159 nan 8.370 nan 0.000 0.514 126 K N 3.096 123.557 120.400 0.102 0.000 2.113 126 K HA -0.281 4.035 4.320 -0.006 0.000 0.208 126 K C 1.829 178.489 176.600 0.100 0.000 1.047 126 K CA 2.061 58.402 56.287 0.090 0.000 0.928 126 K CB -0.675 31.860 32.500 0.058 0.000 0.716 126 K HN 0.464 nan 8.250 nan 0.000 0.446 127 Q N -0.873 118.994 119.800 0.112 0.000 2.016 127 Q HA -0.044 4.292 4.340 -0.006 0.000 0.200 127 Q C 1.905 177.992 176.000 0.143 0.000 0.978 127 Q CA 2.168 58.033 55.803 0.104 0.000 0.833 127 Q CB -0.504 28.294 28.738 0.102 0.000 0.895 127 Q HN 0.644 nan 8.270 nan 0.000 0.427 128 F N 0.187 120.185 119.950 0.079 0.000 2.126 128 F HA -0.147 4.377 4.527 -0.005 0.000 0.299 128 F C 1.529 177.442 175.800 0.188 0.000 1.096 128 F CA 1.490 59.582 58.000 0.153 0.000 1.255 128 F CB -0.118 38.948 39.000 0.110 0.000 0.997 128 F HN 0.141 nan 8.300 nan 0.000 0.479 129 L N -0.179 121.173 121.223 0.215 0.000 2.141 129 L HA -0.200 4.136 4.340 -0.006 0.000 0.209 129 L C 2.642 179.506 176.870 -0.011 0.000 1.094 129 L CA 1.479 56.380 54.840 0.102 0.000 0.763 129 L CB -0.995 41.156 42.059 0.153 0.000 0.908 129 L HN -0.002 nan 8.230 nan 0.000 0.437 130 K N -0.350 120.043 120.400 -0.012 0.000 2.062 130 K HA -0.152 4.164 4.320 -0.006 0.000 0.205 130 K C 1.642 178.165 176.600 -0.128 0.000 1.051 130 K CA 1.526 57.785 56.287 -0.047 0.000 0.941 130 K CB -0.349 32.138 32.500 -0.021 0.000 0.719 130 K HN 0.351 nan 8.250 nan 0.000 0.440 131 D N -0.231 120.049 120.400 -0.201 0.000 2.178 131 D HA -0.040 4.596 4.640 -0.006 0.000 0.202 131 D C 0.113 175.987 176.300 -0.710 0.000 0.974 131 D CA 1.171 54.920 54.000 -0.418 0.000 0.841 131 D CB -0.108 40.426 40.800 -0.443 0.000 0.953 131 D HN 0.578 nan 8.370 nan 0.000 0.478 132 H N -0.928 117.922 119.070 -0.367 0.000 2.348 132 H HA 0.198 4.750 4.556 -0.006 0.000 0.232 132 H C -1.631 173.583 175.328 -0.192 0.000 1.419 132 H CA -1.408 54.441 56.048 -0.331 0.000 1.416 132 H CB 1.197 30.620 29.762 -0.564 0.000 1.510 132 H HN -0.026 nan 8.280 nan 0.000 0.507 133 P HA -0.193 nan 4.420 nan 0.000 0.218 133 P C 1.764 179.068 177.300 0.005 0.000 1.146 133 P CA 1.456 64.540 63.100 -0.026 0.000 0.820 133 P CB 0.217 31.896 31.700 -0.035 0.000 0.778 134 G N -0.105 108.705 108.800 0.017 0.000 2.443 134 G HA2 0.035 3.991 3.960 -0.006 0.000 0.219 134 G HA3 0.035 3.991 3.960 -0.006 0.000 0.219 134 G C 0.797 175.729 174.900 0.053 0.000 1.131 134 G CA 0.529 45.649 45.100 0.033 0.000 0.775 134 G HN 0.535 nan 8.290 nan 0.000 0.547 135 A N -0.179 122.682 122.820 0.068 0.000 2.371 135 A HA 0.731 5.047 4.320 -0.006 0.000 0.257 135 A C 0.149 177.797 177.584 0.108 0.000 1.089 135 A CA 0.480 52.585 52.037 0.113 0.000 0.794 135 A CB 0.626 19.733 19.000 0.179 0.000 1.029 135 A HN 1.297 nan 8.150 nan 0.000 0.488 136 A N 1.301 124.191 122.820 0.116 0.000 2.437 136 A HA 0.615 4.932 4.320 -0.006 0.000 0.293 136 A C -0.094 177.544 177.584 0.090 0.000 1.038 136 A CA 0.167 52.254 52.037 0.084 0.000 0.708 136 A CB 0.866 19.894 19.000 0.048 0.000 1.251 136 A HN 2.023 nan 8.150 nan 0.000 0.409 137 S N 3.713 119.463 115.700 0.083 0.000 2.499 137 S HA 0.556 5.022 4.470 -0.006 0.000 0.275 137 S C 0.055 174.691 174.600 0.060 0.000 1.257 137 S CA -0.434 57.818 58.200 0.085 0.000 1.050 137 S CB -0.018 63.231 63.200 0.083 0.000 0.937 137 S HN 0.517 nan 8.310 nan 0.000 0.490 138 I N 4.804 125.431 120.570 0.096 0.000 2.342 138 I HA 0.217 4.383 4.170 -0.006 0.000 0.291 138 I C 1.307 177.496 176.117 0.120 0.000 1.010 138 I CA -0.252 61.097 61.300 0.081 0.000 1.308 138 I CB 0.499 38.638 38.000 0.232 0.000 1.400 138 I HN 0.877 nan 8.210 nan 0.000 0.488 139 T N 1.450 116.047 114.554 0.072 0.000 2.868 139 T HA 0.167 4.514 4.350 -0.006 0.000 0.292 139 T C 1.334 176.133 174.700 0.165 0.000 1.028 139 T CA -0.386 61.773 62.100 0.098 0.000 1.059 139 T CB 1.006 69.908 68.868 0.057 0.000 0.991 139 T HN 0.652 nan 8.240 nan 0.000 0.531 140 T N 2.202 116.870 114.554 0.190 0.000 2.635 140 T HA -0.153 4.194 4.350 -0.006 0.000 0.267 140 T C 2.426 177.254 174.700 0.214 0.000 1.040 140 T CA 1.721 63.993 62.100 0.287 0.000 1.156 140 T CB -1.005 67.991 68.868 0.212 0.000 0.863 140 T HN 0.851 nan 8.240 nan 0.000 0.430 141 A N 1.504 124.398 122.820 0.125 0.000 1.892 141 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 141 A C 2.313 179.927 177.584 0.049 0.000 1.188 141 A CA 2.036 54.119 52.037 0.077 0.000 0.631 141 A CB -0.870 18.162 19.000 0.052 0.000 0.822 141 A HN 0.609 nan 8.150 nan 0.000 0.447 142 Q N -1.156 118.673 119.800 0.048 0.000 2.135 142 Q HA -0.149 4.187 4.340 -0.006 0.000 0.204 142 Q C 2.165 178.218 176.000 0.089 0.000 0.981 142 Q CA 1.262 57.088 55.803 0.037 0.000 0.856 142 Q CB -0.446 28.262 28.738 -0.050 0.000 0.902 142 Q HN 0.719 nan 8.270 nan 0.000 0.425 143 G N 0.413 109.223 108.800 0.017 0.000 2.448 143 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.218 143 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.218 143 G C 1.256 175.734 174.900 -0.704 0.000 1.135 143 G CA 0.778 45.612 45.100 -0.444 0.000 0.784 143 G HN 0.249 nan 8.290 nan 0.000 0.543 144 E N 0.896 120.940 120.200 -0.260 0.000 2.072 144 E HA -0.026 4.320 4.350 -0.006 0.000 0.190 144 E C 2.270 178.819 176.600 -0.085 0.000 0.982 144 E CA 1.016 57.357 56.400 -0.099 0.000 0.803 144 E CB -0.257 29.475 29.700 0.054 0.000 0.755 144 E HN 0.519 nan 8.360 nan 0.000 0.453 145 E N 0.177 120.345 120.200 -0.053 0.000 2.097 145 E HA -0.211 4.135 4.350 -0.006 0.000 0.196 145 E C 1.998 178.548 176.600 -0.085 0.000 1.000 145 E CA 1.090 57.467 56.400 -0.038 0.000 0.804 145 E CB -0.211 29.493 29.700 0.007 0.000 0.740 145 E HN 0.292 nan 8.360 nan 0.000 0.454 146 L N 0.909 122.044 121.223 -0.147 0.000 2.093 146 L HA -0.157 4.180 4.340 -0.006 0.000 0.208 146 L C 2.577 179.322 176.870 -0.208 0.000 1.085 146 L CA 1.248 55.921 54.840 -0.279 0.000 0.755 146 L CB -0.373 41.321 42.059 -0.608 0.000 0.904 146 L HN 0.134 nan 8.230 nan 0.000 0.435 147 R N 0.750 121.144 120.500 -0.177 0.000 2.073 147 R HA -0.206 4.130 4.340 -0.006 0.000 0.234 147 R C 2.299 178.575 176.300 -0.039 0.000 1.134 147 R CA 2.164 58.223 56.100 -0.069 0.000 0.952 147 R CB -0.086 30.214 30.300 -0.000 0.000 0.850 147 R HN 0.298 nan 8.270 nan 0.000 0.433 148 K N 0.738 121.112 120.400 -0.043 0.000 2.288 148 K HA -0.029 4.288 4.320 -0.006 0.000 0.201 148 K C 1.824 178.399 176.600 -0.042 0.000 1.048 148 K CA 1.324 57.595 56.287 -0.028 0.000 0.956 148 K CB -0.514 31.973 32.500 -0.021 0.000 0.746 148 K HN 0.355 nan 8.250 nan 0.000 0.461 149 M N 0.222 119.781 119.600 -0.068 0.000 2.160 149 M HA 0.108 4.585 4.480 -0.006 0.000 0.264 149 M C 2.021 178.283 176.300 -0.064 0.000 1.073 149 M CA 1.593 56.843 55.300 -0.083 0.000 1.142 149 M CB 0.032 32.553 32.600 -0.132 0.000 1.358 149 M HN 0.465 nan 8.290 nan 0.000 0.422 150 I N -2.607 117.929 120.570 -0.057 0.000 3.812 150 I HA 0.352 4.518 4.170 -0.006 0.000 0.320 150 I C 0.981 177.093 176.117 -0.008 0.000 1.276 150 I CA 0.484 61.768 61.300 -0.027 0.000 1.164 150 I CB -0.823 37.163 38.000 -0.023 0.000 1.009 150 I HN 0.465 nan 8.210 nan 0.000 0.431 151 G N 1.685 110.479 108.800 -0.010 0.000 2.258 151 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.274 151 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.274 151 G C 0.469 175.380 174.900 0.018 0.000 1.021 151 G CA 0.197 45.299 45.100 0.004 0.000 0.798 151 G HN 1.001 nan 8.290 nan 0.000 0.507 152 A N -1.039 121.794 122.820 0.022 0.000 2.483 152 A HA 0.590 4.906 4.320 -0.006 0.000 0.238 152 A C 1.602 179.212 177.584 0.044 0.000 1.070 152 A CA 0.596 52.659 52.037 0.043 0.000 0.770 152 A CB 1.030 20.066 19.000 0.059 0.000 1.008 152 A HN 1.257 nan 8.150 nan 0.000 0.497 153 V N 1.924 121.863 119.914 0.043 0.000 2.809 153 V HA 0.087 4.203 4.120 -0.006 0.000 0.256 153 V C 1.114 177.232 176.094 0.040 0.000 1.080 153 V CA 2.215 64.535 62.300 0.034 0.000 1.102 153 V CB -0.650 31.186 31.823 0.023 0.000 0.705 153 V HN 0.892 nan 8.190 nan 0.000 0.475 154 R N -1.375 119.160 120.500 0.058 0.000 2.664 154 R HA 0.238 4.575 4.340 -0.006 0.000 0.260 154 R C -2.157 174.227 176.300 0.140 0.000 1.062 154 R CA -0.673 55.471 56.100 0.073 0.000 0.902 154 R CB 1.273 31.589 30.300 0.026 0.000 1.258 154 R HN 0.092 nan 8.270 nan 0.000 0.465 155 Y N 4.858 125.166 120.300 0.014 0.000 2.335 155 Y HA 0.599 5.146 4.550 -0.004 0.000 0.338 155 Y C -1.603 174.304 175.900 0.011 0.000 0.977 155 Y CA -0.690 57.428 58.100 0.030 0.000 1.114 155 Y CB 1.034 39.534 38.460 0.066 0.000 1.182 155 Y HN 0.468 nan 8.280 nan 0.000 0.463 156 L N 5.870 126.775 121.223 -0.530 0.000 2.381 156 L HA 0.524 4.861 4.340 -0.006 0.000 0.268 156 L C -0.910 175.543 176.870 -0.695 0.000 0.997 156 L CA -0.849 53.660 54.840 -0.552 0.000 0.818 156 L CB 2.431 44.321 42.059 -0.282 0.000 1.310 156 L HN 0.565 nan 8.230 nan 0.000 0.416 157 E N 2.114 121.987 120.200 -0.545 0.000 2.151 157 E HA 0.523 4.870 4.350 -0.006 0.000 0.275 157 E C -0.982 175.482 176.600 -0.226 0.000 0.936 157 E CA -0.662 55.518 56.400 -0.367 0.000 0.777 157 E CB 2.061 31.605 29.700 -0.260 0.000 1.108 157 E HN 0.665 nan 8.360 nan 0.000 0.401 158 C N 0.449 119.633 119.300 -0.194 0.000 3.259 158 C HA 0.892 5.348 4.460 -0.006 0.000 0.328 158 C C -0.481 174.439 174.990 -0.116 0.000 1.425 158 C CA -0.875 58.060 59.018 -0.137 0.000 1.465 158 C CB 1.467 29.130 27.740 -0.128 0.000 1.890 158 C HN 0.639 nan 8.230 nan 0.000 0.450 159 S N -0.009 115.641 115.700 -0.084 0.000 2.668 159 S HA 0.492 4.959 4.470 -0.006 0.000 0.277 159 S C 0.388 174.957 174.600 -0.052 0.000 1.170 159 S CA 0.132 58.286 58.200 -0.077 0.000 0.994 159 S CB 1.580 64.736 63.200 -0.075 0.000 1.051 159 S HN 1.005 nan 8.310 nan 0.000 0.484 160 S N 4.452 120.121 115.700 -0.052 0.000 2.383 160 S HA -0.069 4.397 4.470 -0.006 0.000 0.227 160 S C 1.774 176.354 174.600 -0.033 0.000 1.026 160 S CA 0.897 59.077 58.200 -0.034 0.000 0.981 160 S CB -0.271 62.906 63.200 -0.038 0.000 0.818 160 S HN 0.787 nan 8.310 nan 0.000 0.472 161 K N 0.868 121.242 120.400 -0.044 0.000 1.985 161 K HA -0.094 4.222 4.320 -0.006 0.000 0.210 161 K C 2.270 178.850 176.600 -0.033 0.000 1.047 161 K CA 1.636 57.899 56.287 -0.040 0.000 0.932 161 K CB -0.409 32.061 32.500 -0.051 0.000 0.716 161 K HN 0.241 nan 8.250 nan 0.000 0.439 162 T N 0.063 114.595 114.554 -0.037 0.000 2.896 162 T HA -0.056 4.290 4.350 -0.006 0.000 0.263 162 T C 0.344 175.032 174.700 -0.021 0.000 1.050 162 T CA 1.191 63.273 62.100 -0.030 0.000 1.140 162 T CB 0.052 68.898 68.868 -0.037 0.000 0.877 162 T HN 0.386 nan 8.240 nan 0.000 0.457 163 Q N -0.555 119.234 119.800 -0.018 0.000 2.376 163 Q HA -0.155 4.181 4.340 -0.006 0.000 0.187 163 Q C 0.144 176.145 176.000 0.002 0.000 0.603 163 Q CA 0.277 56.079 55.803 -0.001 0.000 1.346 163 Q CB -1.195 27.546 28.738 0.004 0.000 1.243 163 Q HN 0.579 nan 8.270 nan 0.000 0.930 164 Q N 0.671 120.461 119.800 -0.017 0.000 2.263 164 Q HA -0.038 4.299 4.340 -0.006 0.000 0.289 164 Q C 0.316 176.297 176.000 -0.033 0.000 1.061 164 Q CA 0.985 56.773 55.803 -0.024 0.000 0.927 164 Q CB 0.315 29.030 28.738 -0.038 0.000 1.154 164 Q HN 0.270 nan 8.270 nan 0.000 0.378 165 N N 1.518 120.204 118.700 -0.024 0.000 2.900 165 N HA -0.246 4.490 4.740 -0.006 0.000 0.240 165 N C 0.617 176.112 175.510 -0.025 0.000 0.953 165 N CA 1.020 54.046 53.050 -0.040 0.000 0.950 165 N CB -1.507 36.927 38.487 -0.089 0.000 1.102 165 N HN 0.410 nan 8.380 nan 0.000 0.593 166 V N 0.992 120.919 119.914 0.022 0.000 2.261 166 V HA -0.244 3.872 4.120 -0.006 0.000 0.246 166 V C 2.539 178.740 176.094 0.179 0.000 1.047 166 V CA 2.449 64.802 62.300 0.089 0.000 1.015 166 V CB -0.397 31.508 31.823 0.137 0.000 0.642 166 V HN 0.443 nan 8.190 nan 0.000 0.446 167 K N 0.517 121.043 120.400 0.210 0.000 2.097 167 K HA -0.155 4.161 4.320 -0.006 0.000 0.206 167 K C 2.126 178.805 176.600 0.132 0.000 1.049 167 K CA 1.490 57.936 56.287 0.264 0.000 0.933 167 K CB -0.373 32.269 32.500 0.237 0.000 0.717 167 K HN 0.408 nan 8.250 nan 0.000 0.442 168 A N 0.695 123.546 122.820 0.051 0.000 1.940 168 A HA -0.115 4.202 4.320 -0.006 0.000 0.219 168 A C 2.203 179.751 177.584 -0.060 0.000 1.176 168 A CA 1.671 53.706 52.037 -0.003 0.000 0.631 168 A CB -0.646 18.336 19.000 -0.029 0.000 0.814 168 A HN 0.177 nan 8.150 nan 0.000 0.446 169 V N -1.247 118.591 119.914 -0.127 0.000 2.233 169 V HA -0.273 3.844 4.120 -0.006 0.000 0.247 169 V C 2.312 178.177 176.094 -0.382 0.000 1.050 169 V CA 2.344 64.457 62.300 -0.313 0.000 1.010 169 V CB -0.981 30.529 31.823 -0.521 0.000 0.637 169 V HN 0.601 nan 8.190 nan 0.000 0.444 170 F N 0.146 119.925 119.950 -0.284 0.000 2.259 170 F HA -0.089 4.435 4.527 -0.005 0.000 0.298 170 F C 2.247 177.972 175.800 -0.125 0.000 1.088 170 F CA 1.367 59.177 58.000 -0.317 0.000 1.358 170 F CB -0.596 37.919 39.000 -0.809 0.000 1.040 170 F HN 0.167 nan 8.300 nan 0.000 0.505 171 D N -0.168 120.288 120.400 0.094 0.000 2.133 171 D HA -0.155 4.481 4.640 -0.006 0.000 0.195 171 D C 2.269 178.584 176.300 0.024 0.000 0.997 171 D CA 1.845 55.890 54.000 0.075 0.000 0.840 171 D CB -0.641 40.200 40.800 0.068 0.000 0.947 171 D HN 0.164 nan 8.370 nan 0.000 0.452 172 T N 0.278 114.818 114.554 -0.024 0.000 2.701 172 T HA -0.098 4.248 4.350 -0.006 0.000 0.263 172 T C 1.997 176.676 174.700 -0.035 0.000 1.040 172 T CA 1.586 63.664 62.100 -0.036 0.000 1.147 172 T CB -0.454 68.377 68.868 -0.063 0.000 0.865 172 T HN 0.195 nan 8.240 nan 0.000 0.426 173 A N 1.406 124.184 122.820 -0.069 0.000 1.873 173 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 173 A C 2.294 179.882 177.584 0.007 0.000 1.193 173 A CA 1.668 53.676 52.037 -0.049 0.000 0.629 173 A CB -1.030 17.918 19.000 -0.087 0.000 0.826 173 A HN 0.529 nan 8.150 nan 0.000 0.447 174 I N -1.470 119.128 120.570 0.046 0.000 2.118 174 I HA -0.318 3.848 4.170 -0.006 0.000 0.241 174 I C 2.811 178.950 176.117 0.037 0.000 1.070 174 I CA 2.081 63.419 61.300 0.064 0.000 1.327 174 I CB -0.326 37.730 38.000 0.094 0.000 1.034 174 I HN 0.283 nan 8.210 nan 0.000 0.405 175 R N 0.155 120.671 120.500 0.027 0.000 2.075 175 R HA -0.119 4.217 4.340 -0.006 0.000 0.232 175 R C 2.285 178.591 176.300 0.011 0.000 1.126 175 R CA 1.168 57.279 56.100 0.019 0.000 0.963 175 R CB -0.442 29.867 30.300 0.016 0.000 0.858 175 R HN 0.188 nan 8.270 nan 0.000 0.435 176 V N 0.142 120.059 119.914 0.004 0.000 2.515 176 V HA -0.099 4.017 4.120 -0.006 0.000 0.250 176 V C 1.784 177.876 176.094 -0.004 0.000 1.058 176 V CA 1.862 64.162 62.300 -0.001 0.000 1.064 176 V CB -0.123 31.697 31.823 -0.006 0.000 0.675 176 V HN 0.494 nan 8.190 nan 0.000 0.461 177 A N -0.880 121.938 122.820 -0.005 0.000 2.209 177 A HA 0.105 4.422 4.320 -0.006 0.000 0.212 177 A C 1.710 179.297 177.584 0.004 0.000 1.158 177 A CA 0.852 52.883 52.037 -0.009 0.000 0.742 177 A CB -0.323 18.672 19.000 -0.009 0.000 0.790 177 A HN 0.573 nan 8.150 nan 0.000 0.472 178 L N -0.524 120.705 121.223 0.010 0.000 2.818 178 L HA 0.209 4.545 4.340 -0.006 0.000 0.243 178 L C 1.237 178.114 176.870 0.010 0.000 1.185 178 L CA -0.284 54.565 54.840 0.014 0.000 0.988 178 L CB -0.141 41.928 42.059 0.017 0.000 1.292 178 L HN 0.375 nan 8.230 nan 0.000 0.519 179 R N 1.403 121.907 120.500 0.006 0.000 2.357 179 R HA 0.885 5.221 4.340 -0.006 0.000 0.296 179 R C -2.127 174.176 176.300 0.005 0.000 1.052 179 R CA 0.008 56.112 56.100 0.006 0.000 0.988 179 R CB -0.704 29.599 30.300 0.004 0.000 1.025 179 R HN 0.159 nan 8.270 nan 0.000 0.469 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 nan 63.100 nan 0.000 0.800 180 P CB 0.000 nan 31.700 nan 0.000 0.726