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 2bny_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 S N 0.589 116.318 115.700 0.050 0.000 3.680 2 S HA -0.073 4.397 4.470 -0.000 0.000 0.825 2 S C 0.069 174.727 174.600 0.096 0.000 0.413 2 S CA 0.900 59.138 58.200 0.062 0.000 1.377 2 S CB -1.949 61.273 63.200 0.037 0.000 0.768 2 S HN 1.328 nan 8.310 nan 0.000 1.082 3 N N 2.266 121.047 118.700 0.135 0.000 2.353 3 N HA 0.037 4.777 4.740 -0.000 0.000 0.185 3 N C 0.594 176.307 175.510 0.337 0.000 1.098 3 N CA -0.266 52.891 53.050 0.178 0.000 0.872 3 N CB 0.062 38.637 38.487 0.147 0.000 0.970 3 N HN 0.463 nan 8.380 nan 0.000 0.467 4 F N 4.103 124.117 119.950 0.105 0.000 2.662 4 F HA 0.155 4.682 4.527 -0.000 0.000 0.365 4 F C 0.412 176.299 175.800 0.145 0.000 1.222 4 F CA -0.733 57.336 58.000 0.115 0.000 1.315 4 F CB -1.233 37.671 39.000 -0.160 0.000 1.711 4 F HN -0.001 nan 8.300 nan 0.000 0.651 5 T N 0.326 115.104 114.554 0.373 0.000 2.926 5 T HA 0.360 4.710 4.350 -0.000 0.000 0.289 5 T C -0.348 174.635 174.700 0.471 0.000 1.054 5 T CA -0.993 61.239 62.100 0.221 0.000 1.015 5 T CB 1.828 70.792 68.868 0.160 0.000 1.167 5 T HN 0.484 nan 8.240 nan 0.000 0.526 6 Q N 0.790 120.760 119.800 0.283 0.000 2.394 6 Q HA 0.485 4.824 4.340 -0.000 0.000 0.248 6 Q C -1.245 174.944 176.000 0.314 0.000 0.992 6 Q CA -0.596 55.386 55.803 0.298 0.000 0.888 6 Q CB 0.339 29.141 28.738 0.106 0.000 1.257 6 Q HN 0.739 nan 8.270 nan 0.000 0.462 7 F N -0.955 118.995 119.950 0.001 0.000 2.711 7 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 7 F C -1.737 174.007 175.800 -0.093 0.000 1.141 7 F CA -1.417 56.544 58.000 -0.065 0.000 0.941 7 F CB 0.727 39.654 39.000 -0.122 0.000 1.349 7 F HN 0.190 nan 8.300 nan 0.000 0.464 8 V N 3.179 123.113 119.914 0.034 0.000 2.408 8 V HA 0.133 4.253 4.120 -0.000 0.000 0.267 8 V C 0.617 176.663 176.094 -0.080 0.000 1.047 8 V CA -0.102 62.141 62.300 -0.096 0.000 0.937 8 V CB 0.684 32.489 31.823 -0.030 0.000 0.999 8 V HN 0.884 nan 8.190 nan 0.000 0.472 9 L N 6.573 127.626 121.223 -0.283 0.000 2.084 9 L HA 0.218 4.558 4.340 -0.000 0.000 0.202 9 L C 0.800 177.596 176.870 -0.124 0.000 1.074 9 L CA 1.734 56.460 54.840 -0.190 0.000 0.757 9 L CB 0.424 42.287 42.059 -0.326 0.000 0.918 9 L HN 0.430 nan 8.230 nan 0.000 0.444 10 V N 1.442 121.231 119.914 -0.207 0.000 2.357 10 V HA 0.278 4.398 4.120 -0.000 0.000 0.284 10 V C -0.848 175.185 176.094 -0.103 0.000 1.018 10 V CA -0.859 61.357 62.300 -0.140 0.000 0.841 10 V CB 1.081 32.790 31.823 -0.190 0.000 0.991 10 V HN 0.147 nan 8.190 nan 0.000 0.437 11 D N 4.360 124.728 120.400 -0.053 0.000 2.396 11 D HA 0.211 4.851 4.640 -0.000 0.000 0.225 11 D C 0.188 176.472 176.300 -0.027 0.000 1.121 11 D CA -0.185 53.792 54.000 -0.038 0.000 0.853 11 D CB 0.942 41.730 40.800 -0.021 0.000 1.043 11 D HN 0.443 nan 8.370 nan 0.000 0.500 12 N N 2.217 120.899 118.700 -0.030 0.000 2.238 12 N HA 0.177 4.917 4.740 -0.000 0.000 0.222 12 N C 0.537 176.038 175.510 -0.014 0.000 1.133 12 N CA 0.011 53.050 53.050 -0.018 0.000 0.854 12 N CB 0.939 39.416 38.487 -0.017 0.000 1.041 12 N HN 0.682 nan 8.380 nan 0.000 0.510 13 G N 0.620 109.410 108.800 -0.016 0.000 2.473 13 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.289 13 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.289 13 G C 1.063 175.955 174.900 -0.013 0.000 1.084 13 G CA 0.513 45.605 45.100 -0.012 0.000 1.215 13 G HN 0.606 nan 8.290 nan 0.000 0.527 14 G N -0.220 108.570 108.800 -0.017 0.000 3.639 14 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 14 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 14 G C 0.893 175.782 174.900 -0.019 0.000 1.339 14 G CA 1.056 46.145 45.100 -0.017 0.000 0.933 14 G HN 1.878 nan 8.290 nan 0.000 0.568 15 T N 1.964 116.510 114.554 -0.014 0.000 2.738 15 T HA 0.508 4.858 4.350 -0.000 0.000 0.294 15 T C 1.247 175.938 174.700 -0.014 0.000 0.914 15 T CA 1.488 63.581 62.100 -0.012 0.000 1.052 15 T CB 0.338 69.201 68.868 -0.007 0.000 0.897 15 T HN 2.096 nan 8.240 nan 0.000 0.522 16 G N 3.722 112.511 108.800 -0.019 0.000 2.131 16 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.223 16 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.223 16 G C -0.191 174.685 174.900 -0.041 0.000 0.990 16 G CA -0.644 44.444 45.100 -0.020 0.000 0.671 16 G HN 0.636 nan 8.290 nan 0.000 0.521 17 D N -0.234 120.135 120.400 -0.052 0.000 2.423 17 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 17 D C 0.598 176.823 176.300 -0.125 0.000 1.142 17 D CA 0.258 54.210 54.000 -0.080 0.000 0.884 17 D CB 1.559 42.318 40.800 -0.068 0.000 1.199 17 D HN 0.165 nan 8.370 nan 0.000 0.438 18 V N 2.545 122.338 119.914 -0.201 0.000 2.334 18 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 18 V C 0.403 176.310 176.094 -0.311 0.000 1.016 18 V CA -0.478 61.633 62.300 -0.316 0.000 0.832 18 V CB 1.570 33.015 31.823 -0.630 0.000 0.999 18 V HN 0.456 nan 8.190 nan 0.000 0.439 19 T N 4.695 119.103 114.554 -0.242 0.000 2.795 19 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 19 T C -0.400 174.144 174.700 -0.260 0.000 0.980 19 T CA -0.158 61.798 62.100 -0.240 0.000 1.012 19 T CB 1.770 70.553 68.868 -0.142 0.000 0.936 19 T HN 0.371 nan 8.240 nan 0.000 0.457 20 V N 2.563 122.240 119.914 -0.395 0.000 2.630 20 V HA 0.915 5.035 4.120 -0.000 0.000 0.305 20 V C -0.388 175.632 176.094 -0.123 0.000 1.046 20 V CA -0.373 61.750 62.300 -0.296 0.000 0.934 20 V CB 1.596 33.132 31.823 -0.478 0.000 1.003 20 V HN 1.088 nan 8.190 nan 0.000 0.451 21 A N 6.175 129.064 122.820 0.115 0.000 2.556 21 A HA 0.906 5.226 4.320 -0.000 0.000 0.294 21 A C -3.032 174.645 177.584 0.155 0.000 1.091 21 A CA -1.884 50.277 52.037 0.206 0.000 0.704 21 A CB 2.009 21.035 19.000 0.043 0.000 1.300 21 A HN 0.622 nan 8.150 nan 0.000 0.406 22 P HA 0.006 nan 4.420 nan 0.000 0.260 22 P C 0.585 177.764 177.300 -0.201 0.000 1.172 22 P CA 1.207 63.979 63.100 -0.546 0.000 0.760 22 P CB 0.649 31.714 31.700 -1.059 0.000 0.773 23 S N 0.948 116.616 115.700 -0.053 0.000 2.684 23 S HA 0.241 4.711 4.470 -0.000 0.000 0.268 23 S C 0.316 174.961 174.600 0.075 0.000 1.075 23 S CA -0.189 58.025 58.200 0.023 0.000 1.184 23 S CB 0.098 63.336 63.200 0.064 0.000 1.129 23 S HN 0.416 nan 8.310 nan 0.000 0.630 24 N N -0.425 118.366 118.700 0.152 0.000 2.935 24 N HA 0.433 5.173 4.740 -0.000 0.000 0.248 24 N C -2.209 173.471 175.510 0.283 0.000 1.276 24 N CA -0.536 52.617 53.050 0.170 0.000 0.906 24 N CB 1.425 39.974 38.487 0.103 0.000 1.564 24 N HN 0.094 nan 8.380 nan 0.000 0.500 25 F N 1.137 121.102 119.950 0.024 0.000 2.790 25 F HA 0.548 5.075 4.527 0.000 0.000 0.347 25 F C -0.179 175.590 175.800 -0.051 0.000 1.252 25 F CA -0.323 57.646 58.000 -0.052 0.000 1.109 25 F CB 0.209 39.215 39.000 0.010 0.000 1.205 25 F HN 0.551 nan 8.300 nan 0.000 0.510 26 A N 1.277 124.054 122.820 -0.072 0.000 2.491 26 A HA 0.309 4.629 4.320 -0.000 0.000 0.261 26 A C 0.980 178.439 177.584 -0.209 0.000 1.101 26 A CA 0.470 52.441 52.037 -0.110 0.000 0.772 26 A CB -0.233 18.743 19.000 -0.039 0.000 1.043 26 A HN 0.547 nan 8.150 nan 0.000 0.501 27 N N 1.111 119.674 118.700 -0.229 0.000 2.818 27 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 27 N C 0.953 176.260 175.510 -0.339 0.000 1.108 27 N CA 1.805 54.720 53.050 -0.225 0.000 0.745 27 N CB -1.247 37.153 38.487 -0.145 0.000 1.104 27 N HN 2.038 nan 8.380 nan 0.000 0.557 28 G N -1.506 106.922 108.800 -0.621 0.000 2.184 28 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 28 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 28 G C 0.100 174.603 174.900 -0.663 0.000 0.975 28 G CA 0.487 45.117 45.100 -0.783 0.000 0.642 28 G HN 0.468 nan 8.290 nan 0.000 0.536 29 V N 1.879 121.502 119.914 -0.485 0.000 2.356 29 V HA 0.638 4.758 4.120 -0.000 0.000 0.258 29 V C 1.007 176.941 176.094 -0.268 0.000 1.065 29 V CA -0.231 61.906 62.300 -0.271 0.000 0.935 29 V CB 0.613 32.353 31.823 -0.139 0.000 1.061 29 V HN 0.961 nan 8.190 nan 0.000 0.484 30 A N 4.827 127.496 122.820 -0.252 0.000 2.425 30 A HA 0.553 4.873 4.320 -0.000 0.000 0.249 30 A C 0.171 177.649 177.584 -0.178 0.000 1.084 30 A CA -0.161 51.658 52.037 -0.363 0.000 0.781 30 A CB 0.397 18.922 19.000 -0.792 0.000 1.019 30 A HN 0.864 nan 8.150 nan 0.000 0.490 31 E N 2.133 122.266 120.200 -0.112 0.000 2.293 31 E HA 0.496 4.846 4.350 -0.000 0.000 0.270 31 E C -1.724 174.964 176.600 0.146 0.000 0.879 31 E CA -0.607 55.873 56.400 0.134 0.000 0.756 31 E CB 1.303 31.091 29.700 0.147 0.000 1.208 31 E HN 0.739 nan 8.360 nan 0.000 0.428 32 W N 5.179 126.645 121.300 0.277 0.000 2.915 32 W HA 0.546 5.205 4.660 -0.000 0.000 0.337 32 W C -0.329 176.252 176.519 0.104 0.000 1.102 32 W CA -0.772 56.690 57.345 0.194 0.000 1.224 32 W CB 1.770 31.346 29.460 0.193 0.000 1.416 32 W HN 0.514 nan 8.180 nan 0.000 0.503 33 I N -0.328 120.402 120.570 0.266 0.000 2.994 33 I HA 0.592 4.762 4.170 -0.000 0.000 0.306 33 I C 0.111 176.292 176.117 0.107 0.000 1.195 33 I CA -0.826 60.578 61.300 0.173 0.000 1.001 33 I CB 1.948 40.028 38.000 0.133 0.000 1.244 33 I HN 0.219 nan 8.210 nan 0.000 0.437 34 S N 2.010 117.773 115.700 0.105 0.000 2.655 34 S HA 0.272 4.742 4.470 -0.000 0.000 0.265 34 S C 0.396 175.028 174.600 0.055 0.000 1.240 34 S CA -0.541 57.694 58.200 0.059 0.000 0.986 34 S CB 1.364 64.632 63.200 0.113 0.000 0.985 34 S HN 0.723 nan 8.310 nan 0.000 0.562 35 S N 2.016 117.733 115.700 0.028 0.000 3.919 35 S HA 0.289 4.759 4.470 -0.000 0.000 0.245 35 S C -0.526 174.093 174.600 0.030 0.000 1.344 35 S CA -0.574 57.639 58.200 0.021 0.000 0.896 35 S CB -1.922 61.280 63.200 0.004 0.000 1.557 35 S HN 0.630 nan 8.310 nan 0.000 0.468 36 N N 0.418 119.141 118.700 0.039 0.000 2.972 36 N HA 0.280 5.020 4.740 -0.000 0.000 0.262 36 N C -1.116 174.405 175.510 0.018 0.000 1.478 36 N CA -0.630 52.438 53.050 0.030 0.000 0.841 36 N CB 1.593 40.110 38.487 0.049 0.000 1.512 36 N HN 0.479 nan 8.380 nan 0.000 0.548 37 S N -0.204 115.497 115.700 0.001 0.000 2.564 37 S HA 0.231 4.701 4.470 -0.000 0.000 0.278 37 S C 1.099 175.700 174.600 0.002 0.000 1.333 37 S CA -0.420 57.777 58.200 -0.005 0.000 1.048 37 S CB 1.183 64.368 63.200 -0.025 0.000 0.900 37 S HN 0.453 nan 8.310 nan 0.000 0.505 38 R N 1.365 121.871 120.500 0.011 0.000 2.200 38 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 38 R C 2.379 178.686 176.300 0.012 0.000 1.127 38 R CA 1.434 57.548 56.100 0.023 0.000 0.989 38 R CB -0.616 29.703 30.300 0.032 0.000 0.869 38 R HN 0.925 nan 8.270 nan 0.000 0.459 39 S N 0.188 115.884 115.700 -0.006 0.000 2.436 39 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 39 S C 1.552 176.127 174.600 -0.042 0.000 1.014 39 S CA 0.587 58.777 58.200 -0.017 0.000 0.950 39 S CB 0.168 63.346 63.200 -0.036 0.000 0.784 39 S HN 0.361 nan 8.310 nan 0.000 0.504 40 Q N 0.620 120.389 119.800 -0.052 0.000 2.194 40 Q HA 0.522 4.862 4.340 -0.000 0.000 0.214 40 Q C 0.385 176.347 176.000 -0.062 0.000 0.838 40 Q CA -0.051 55.708 55.803 -0.073 0.000 0.972 40 Q CB 0.869 29.558 28.738 -0.080 0.000 1.131 40 Q HN 0.655 nan 8.270 nan 0.000 0.498 41 A N 0.346 123.152 122.820 -0.024 0.000 2.272 41 A HA 0.429 4.749 4.320 -0.000 0.000 0.275 41 A C -1.046 176.538 177.584 -0.000 0.000 1.096 41 A CA -0.239 51.821 52.037 0.038 0.000 0.822 41 A CB 0.280 19.322 19.000 0.070 0.000 1.088 41 A HN 0.208 nan 8.150 nan 0.000 0.495 42 Y N 0.367 120.665 120.300 -0.003 0.000 2.341 42 Y HA 0.464 5.013 4.550 -0.000 0.000 0.340 42 Y C 0.555 176.471 175.900 0.027 0.000 0.997 42 Y CA 0.337 58.433 58.100 -0.006 0.000 1.149 42 Y CB 1.320 39.763 38.460 -0.029 0.000 1.171 42 Y HN 0.653 nan 8.280 nan 0.000 0.494 43 K N 2.454 122.955 120.400 0.169 0.000 2.259 43 K HA 0.819 5.139 4.320 -0.000 0.000 0.252 43 K C -1.860 174.870 176.600 0.217 0.000 0.936 43 K CA -0.726 55.673 56.287 0.186 0.000 0.810 43 K CB 1.438 34.027 32.500 0.147 0.000 1.143 43 K HN 0.461 nan 8.250 nan 0.000 0.427 44 V N 2.764 122.862 119.914 0.307 0.000 2.623 44 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 44 V C -0.591 175.813 176.094 0.518 0.000 1.054 44 V CA -0.786 61.728 62.300 0.358 0.000 0.882 44 V CB 1.709 33.726 31.823 0.324 0.000 1.002 44 V HN 1.019 nan 8.190 nan 0.000 0.424 45 T N 0.447 115.234 114.554 0.389 0.000 2.916 45 T HA 0.810 5.160 4.350 -0.000 0.000 0.292 45 T C -0.796 174.104 174.700 0.333 0.000 1.055 45 T CA -0.822 61.492 62.100 0.357 0.000 1.009 45 T CB 1.942 70.935 68.868 0.207 0.000 1.118 45 T HN 1.011 nan 8.240 nan 0.000 0.497 46 C N 2.339 121.817 119.300 0.297 0.000 3.113 46 C HA 0.858 5.318 4.460 -0.000 0.000 0.376 46 C C -0.951 174.126 174.990 0.145 0.000 1.077 46 C CA 0.228 59.399 59.018 0.256 0.000 1.253 46 C CB 0.505 28.469 27.740 0.374 0.000 1.637 46 C HN 1.547 nan 8.230 nan 0.000 0.535 47 S N 3.688 119.452 115.700 0.107 0.000 2.596 47 S HA 0.909 5.379 4.470 -0.000 0.000 0.270 47 S C -1.363 173.203 174.600 -0.056 0.000 1.155 47 S CA -0.577 57.626 58.200 0.004 0.000 0.827 47 S CB 1.390 64.560 63.200 -0.050 0.000 1.130 47 S HN 1.611 nan 8.310 nan 0.000 0.467 48 V N 0.736 120.545 119.914 -0.176 0.000 2.789 48 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 48 V C -0.385 175.559 176.094 -0.250 0.000 1.073 48 V CA -0.951 61.121 62.300 -0.380 0.000 0.921 48 V CB 1.382 32.825 31.823 -0.633 0.000 1.009 48 V HN 1.269 nan 8.190 nan 0.000 0.426 49 R N 2.004 122.364 120.500 -0.233 0.000 2.734 49 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 49 R C -1.200 175.014 176.300 -0.142 0.000 1.021 49 R CA -0.930 55.078 56.100 -0.154 0.000 0.893 49 R CB 2.210 32.444 30.300 -0.109 0.000 1.244 49 R HN 0.637 nan 8.270 nan 0.000 0.464 50 Q N 1.478 121.214 119.800 -0.108 0.000 2.441 50 Q HA 0.125 4.465 4.340 -0.000 0.000 0.234 50 Q C 0.318 176.277 176.000 -0.069 0.000 1.078 50 Q CA -0.141 55.607 55.803 -0.092 0.000 0.907 50 Q CB 1.084 29.773 28.738 -0.082 0.000 1.269 50 Q HN 0.851 nan 8.270 nan 0.000 0.502 51 S N 1.756 117.418 115.700 -0.062 0.000 2.419 51 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 51 S C 0.764 175.344 174.600 -0.034 0.000 1.019 51 S CA 0.892 59.067 58.200 -0.042 0.000 0.982 51 S CB -0.107 63.075 63.200 -0.030 0.000 0.789 51 S HN 0.639 nan 8.310 nan 0.000 0.490 52 S N -1.333 114.344 115.700 -0.037 0.000 2.661 52 S HA 0.766 5.236 4.470 -0.000 0.000 0.268 52 S C 0.858 175.435 174.600 -0.039 0.000 1.162 52 S CA -0.375 57.807 58.200 -0.030 0.000 0.817 52 S CB 0.673 63.863 63.200 -0.017 0.000 1.141 52 S HN 0.678 nan 8.310 nan 0.000 0.477 53 A N 0.896 123.699 122.820 -0.029 0.000 1.896 53 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 53 A C 1.619 179.167 177.584 -0.061 0.000 1.206 53 A CA 2.704 54.721 52.037 -0.034 0.000 0.647 53 A CB -1.248 17.745 19.000 -0.012 0.000 0.828 53 A HN 1.098 nan 8.150 nan 0.000 0.455 54 Q N -0.775 118.992 119.800 -0.055 0.000 2.182 54 Q HA 0.442 4.782 4.340 -0.000 0.000 0.270 54 Q C -0.871 175.068 176.000 -0.102 0.000 0.861 54 Q CA -0.292 55.443 55.803 -0.113 0.000 1.098 54 Q CB -0.142 28.570 28.738 -0.044 0.000 1.188 54 Q HN 0.475 nan 8.270 nan 0.000 0.464 55 N N 0.617 119.272 118.700 -0.075 0.000 2.287 55 N HA 0.448 5.188 4.740 -0.000 0.000 0.289 55 N C -1.165 174.309 175.510 -0.060 0.000 1.066 55 N CA -0.497 52.523 53.050 -0.050 0.000 0.841 55 N CB 1.952 40.430 38.487 -0.016 0.000 1.599 55 N HN 0.093 nan 8.380 nan 0.000 0.476 56 R N 0.844 121.312 120.500 -0.052 0.000 2.732 56 R HA 0.501 4.841 4.340 -0.000 0.000 0.278 56 R C -0.556 175.713 176.300 -0.053 0.000 0.976 56 R CA -0.706 55.346 56.100 -0.079 0.000 0.963 56 R CB 2.242 32.485 30.300 -0.095 0.000 1.150 56 R HN 0.430 nan 8.270 nan 0.000 0.478 57 K N 2.358 122.693 120.400 -0.108 0.000 2.565 57 K HA 0.237 4.557 4.320 -0.000 0.000 0.249 57 K C -1.705 174.836 176.600 -0.098 0.000 0.958 57 K CA -0.527 55.736 56.287 -0.040 0.000 0.806 57 K CB 1.100 33.590 32.500 -0.016 0.000 1.194 57 K HN 0.434 nan 8.250 nan 0.000 0.434 58 Y N 1.435 121.738 120.300 0.004 0.000 2.313 58 Y HA 0.242 4.792 4.550 -0.000 0.000 0.332 58 Y C 0.299 176.210 175.900 0.018 0.000 1.071 58 Y CA 0.041 58.149 58.100 0.012 0.000 1.169 58 Y CB 2.064 40.534 38.460 0.016 0.000 1.192 58 Y HN 0.371 nan 8.280 nan 0.000 0.487 59 T N 5.690 120.336 114.554 0.153 0.000 2.791 59 T HA 0.584 4.934 4.350 -0.000 0.000 0.288 59 T C -0.466 174.315 174.700 0.136 0.000 0.999 59 T CA -0.504 61.664 62.100 0.112 0.000 0.952 59 T CB 0.173 69.078 68.868 0.062 0.000 0.938 59 T HN 0.360 nan 8.240 nan 0.000 0.444 60 I N 3.223 123.871 120.570 0.129 0.000 2.474 60 I HA 0.512 4.682 4.170 -0.000 0.000 0.294 60 I C -0.077 176.114 176.117 0.123 0.000 1.005 60 I CA -0.870 60.511 61.300 0.135 0.000 1.113 60 I CB 1.894 39.960 38.000 0.109 0.000 1.289 60 I HN 0.273 nan 8.210 nan 0.000 0.436 61 K N 4.965 125.453 120.400 0.145 0.000 2.427 61 K HA 0.781 5.101 4.320 -0.000 0.000 0.252 61 K C -1.551 175.144 176.600 0.158 0.000 0.931 61 K CA -0.774 55.600 56.287 0.144 0.000 0.793 61 K CB 3.224 35.811 32.500 0.145 0.000 1.211 61 K HN 0.238 nan 8.250 nan 0.000 0.426 62 V N 1.925 121.924 119.914 0.141 0.000 2.789 62 V HA 0.348 4.468 4.120 -0.000 0.000 0.311 62 V C -0.910 175.236 176.094 0.086 0.000 1.073 62 V CA -0.839 61.536 62.300 0.126 0.000 0.921 62 V CB 2.153 34.041 31.823 0.108 0.000 1.009 62 V HN 0.740 nan 8.190 nan 0.000 0.426 63 E N 2.291 122.516 120.200 0.041 0.000 2.224 63 E HA 0.644 4.994 4.350 -0.000 0.000 0.265 63 E C -1.642 174.863 176.600 -0.158 0.000 0.878 63 E CA -0.499 55.832 56.400 -0.115 0.000 0.759 63 E CB 2.588 32.230 29.700 -0.097 0.000 1.164 63 E HN 0.425 nan 8.360 nan 0.000 0.414 64 V N 4.942 124.704 119.914 -0.253 0.000 2.487 64 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 64 V C -2.186 173.685 176.094 -0.372 0.000 1.028 64 V CA -1.926 60.176 62.300 -0.330 0.000 0.860 64 V CB 1.662 33.397 31.823 -0.148 0.000 0.991 64 V HN 0.579 nan 8.190 nan 0.000 0.427 65 P HA 0.189 nan 4.420 nan 0.000 0.279 65 P C -0.834 176.391 177.300 -0.125 0.000 1.239 65 P CA -0.567 62.367 63.100 -0.278 0.000 0.789 65 P CB 1.142 32.647 31.700 -0.325 0.000 0.933 66 K N 2.609 123.036 120.400 0.045 0.000 2.349 66 K HA 0.169 4.489 4.320 -0.000 0.000 0.288 66 K C 0.446 177.173 176.600 0.213 0.000 1.058 66 K CA -0.356 55.991 56.287 0.100 0.000 0.953 66 K CB 0.374 32.915 32.500 0.069 0.000 0.997 66 K HN 0.159 nan 8.250 nan 0.000 0.477 67 V N 3.514 123.503 119.914 0.126 0.000 2.949 67 V HA 0.066 4.186 4.120 -0.000 0.000 0.245 67 V C 0.727 176.920 176.094 0.165 0.000 1.086 67 V CA 0.597 62.979 62.300 0.138 0.000 1.097 67 V CB -0.022 31.855 31.823 0.090 0.000 0.762 67 V HN 0.892 nan 8.190 nan 0.000 0.470 68 A N 1.257 124.152 122.820 0.126 0.000 2.548 68 A HA 0.337 4.657 4.320 -0.000 0.000 0.247 68 A C 1.380 179.078 177.584 0.189 0.000 1.067 68 A CA 0.909 53.009 52.037 0.106 0.000 0.757 68 A CB -0.676 18.348 19.000 0.039 0.000 0.996 68 A HN 1.463 nan 8.150 nan 0.000 0.504 69 T N -0.651 114.004 114.554 0.170 0.000 5.221 69 T HA -0.293 4.057 4.350 -0.000 0.000 0.299 69 T C 0.263 175.143 174.700 0.300 0.000 1.489 69 T CA 1.607 63.835 62.100 0.213 0.000 2.593 69 T CB -2.372 66.623 68.868 0.212 0.000 1.859 69 T HN 1.435 nan 8.240 nan 0.000 0.982 70 Q N 0.574 120.526 119.800 0.253 0.000 2.392 70 Q HA 0.378 4.718 4.340 -0.000 0.000 0.262 70 Q C -0.779 175.173 176.000 -0.080 0.000 1.003 70 Q CA 0.396 56.215 55.803 0.028 0.000 0.888 70 Q CB 0.661 29.435 28.738 0.060 0.000 1.260 70 Q HN 0.512 nan 8.270 nan 0.000 0.435 71 T N 3.663 118.085 114.554 -0.220 0.000 2.893 71 T HA 0.244 4.594 4.350 -0.000 0.000 0.324 71 T C -0.586 174.029 174.700 -0.143 0.000 1.082 71 T CA -0.524 61.489 62.100 -0.144 0.000 0.983 71 T CB 0.828 69.606 68.868 -0.150 0.000 1.005 71 T HN 0.465 nan 8.240 nan 0.000 0.475 72 V N 3.449 123.312 119.914 -0.085 0.000 2.539 72 V HA 0.222 4.342 4.120 -0.000 0.000 0.300 72 V C 1.654 177.705 176.094 -0.071 0.000 1.019 72 V CA 1.476 63.734 62.300 -0.069 0.000 1.160 72 V CB -0.131 31.671 31.823 -0.035 0.000 0.901 72 V HN 1.226 nan 8.190 nan 0.000 0.481 73 G N 3.599 112.352 108.800 -0.077 0.000 2.162 73 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.260 73 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.260 73 G C 0.536 175.386 174.900 -0.083 0.000 0.976 73 G CA 0.100 45.160 45.100 -0.067 0.000 0.655 73 G HN 1.364 nan 8.290 nan 0.000 0.533 74 G N -1.304 107.424 108.800 -0.120 0.000 2.528 74 G HA2 0.597 4.557 3.960 -0.000 0.000 0.289 74 G HA3 0.597 4.557 3.960 -0.000 0.000 0.289 74 G C -0.082 174.725 174.900 -0.156 0.000 1.192 74 G CA -0.000 45.021 45.100 -0.131 0.000 0.921 74 G HN 0.870 nan 8.290 nan 0.000 0.512 75 V N 1.218 121.054 119.914 -0.131 0.000 2.334 75 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 75 V C -0.226 175.769 176.094 -0.165 0.000 1.040 75 V CA -0.205 62.023 62.300 -0.121 0.000 0.866 75 V CB 0.475 32.258 31.823 -0.068 0.000 1.019 75 V HN 0.713 nan 8.190 nan 0.000 0.468 76 E N 5.875 125.924 120.200 -0.252 0.000 2.145 76 E HA 0.547 4.897 4.350 -0.000 0.000 0.262 76 E C -1.261 175.274 176.600 -0.108 0.000 0.883 76 E CA -0.730 55.460 56.400 -0.350 0.000 0.748 76 E CB 1.831 30.900 29.700 -1.050 0.000 1.140 76 E HN 0.304 nan 8.360 nan 0.000 0.417 77 L N 3.604 124.864 121.223 0.062 0.000 2.333 77 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 77 L C -1.952 175.061 176.870 0.239 0.000 1.010 77 L CA -2.334 52.593 54.840 0.144 0.000 0.818 77 L CB 0.598 42.705 42.059 0.079 0.000 1.306 77 L HN 0.478 nan 8.230 nan 0.000 0.430 78 P HA 0.250 nan 4.420 nan 0.000 0.282 78 P C 0.852 178.297 177.300 0.241 0.000 1.249 78 P CA -0.504 62.697 63.100 0.167 0.000 0.806 78 P CB 1.697 33.462 31.700 0.108 0.000 0.984 79 V N 2.127 122.153 119.914 0.186 0.000 2.324 79 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 79 V C 2.623 178.859 176.094 0.236 0.000 1.060 79 V CA 2.602 65.027 62.300 0.208 0.000 1.042 79 V CB -1.776 30.140 31.823 0.155 0.000 0.650 79 V HN 0.757 nan 8.190 nan 0.000 0.450 80 A N -0.143 122.788 122.820 0.185 0.000 2.070 80 A HA -0.018 4.301 4.320 -0.000 0.000 0.220 80 A C 2.315 179.969 177.584 0.116 0.000 1.159 80 A CA 1.872 54.014 52.037 0.176 0.000 0.656 80 A CB -0.532 18.530 19.000 0.104 0.000 0.800 80 A HN 0.621 nan 8.150 nan 0.000 0.453 81 A N -2.234 120.630 122.820 0.073 0.000 2.072 81 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 81 A C 1.434 178.853 177.584 -0.275 0.000 1.156 81 A CA 0.627 52.592 52.037 -0.120 0.000 0.701 81 A CB -0.499 18.384 19.000 -0.195 0.000 0.816 81 A HN 0.701 nan 8.150 nan 0.000 0.458 82 W N 0.231 121.531 121.300 0.000 0.000 3.123 82 W HA 0.389 5.049 4.660 -0.000 0.000 0.383 82 W C 0.297 176.764 176.519 -0.086 0.000 1.102 82 W CA -0.283 57.041 57.345 -0.036 0.000 1.865 82 W CB 0.473 29.913 29.460 -0.033 0.000 1.111 82 W HN 0.013 nan 8.180 nan 0.000 0.621 83 R N -0.336 120.198 120.500 0.056 0.000 2.626 83 R HA 0.509 4.849 4.340 -0.000 0.000 0.274 83 R C -0.729 175.417 176.300 -0.256 0.000 1.031 83 R CA -0.690 55.314 56.100 -0.160 0.000 0.898 83 R CB 2.109 32.241 30.300 -0.280 0.000 1.222 83 R HN -0.299 nan 8.270 nan 0.000 0.455 84 S N 1.469 116.949 115.700 -0.367 0.000 2.501 84 S HA 0.562 5.032 4.470 -0.000 0.000 0.301 84 S C -1.338 173.016 174.600 -0.409 0.000 1.096 84 S CA -0.592 57.474 58.200 -0.224 0.000 1.063 84 S CB 0.802 63.940 63.200 -0.103 0.000 1.042 84 S HN 0.352 nan 8.310 nan 0.000 0.494 85 Y N 1.567 121.878 120.300 0.018 0.000 2.350 85 Y HA 0.628 5.178 4.550 0.000 0.000 0.338 85 Y C -0.412 175.507 175.900 0.032 0.000 0.961 85 Y CA -1.023 57.094 58.100 0.028 0.000 1.100 85 Y CB 1.183 39.660 38.460 0.028 0.000 1.179 85 Y HN 0.491 nan 8.280 nan 0.000 0.454 86 L N 3.213 124.535 121.223 0.165 0.000 2.322 86 L HA 0.960 5.300 4.340 -0.000 0.000 0.281 86 L C -0.894 176.050 176.870 0.123 0.000 1.014 86 L CA -0.708 54.204 54.840 0.119 0.000 0.815 86 L CB 1.440 43.550 42.059 0.085 0.000 1.247 86 L HN 0.681 nan 8.230 nan 0.000 0.421 87 A N 6.664 129.543 122.820 0.099 0.000 2.411 87 A HA 0.759 5.079 4.320 -0.000 0.000 0.285 87 A C -0.918 176.708 177.584 0.069 0.000 1.129 87 A CA -0.514 51.575 52.037 0.087 0.000 0.736 87 A CB 0.688 19.734 19.000 0.076 0.000 1.186 87 A HN 0.723 nan 8.150 nan 0.000 0.445 88 M N 1.915 121.557 119.600 0.071 0.000 2.364 88 M HA 0.470 4.950 4.480 -0.000 0.000 0.334 88 M C -0.614 175.727 176.300 0.069 0.000 1.107 88 M CA -0.173 55.164 55.300 0.061 0.000 0.988 88 M CB 2.040 34.672 32.600 0.054 0.000 1.673 88 M HN 0.606 nan 8.290 nan 0.000 0.441 89 E N 2.809 123.045 120.200 0.061 0.000 2.224 89 E HA 0.466 4.816 4.350 -0.000 0.000 0.265 89 E C -1.758 174.885 176.600 0.071 0.000 0.878 89 E CA -0.820 55.621 56.400 0.068 0.000 0.759 89 E CB 3.109 32.839 29.700 0.050 0.000 1.164 89 E HN 0.364 nan 8.360 nan 0.000 0.414 90 L N 2.754 124.040 121.223 0.106 0.000 2.316 90 L HA 0.347 4.687 4.340 -0.000 0.000 0.280 90 L C -0.790 176.157 176.870 0.130 0.000 1.006 90 L CA -0.198 54.706 54.840 0.108 0.000 0.836 90 L CB 1.634 43.759 42.059 0.110 0.000 1.221 90 L HN 0.299 nan 8.230 nan 0.000 0.418 91 T N 6.679 121.283 114.554 0.084 0.000 2.749 91 T HA 0.625 4.975 4.350 -0.000 0.000 0.287 91 T C -0.067 174.677 174.700 0.073 0.000 0.970 91 T CA -0.006 62.135 62.100 0.069 0.000 0.980 91 T CB 0.423 69.317 68.868 0.045 0.000 0.924 91 T HN 0.397 nan 8.240 nan 0.000 0.456 92 I N 5.249 125.865 120.570 0.078 0.000 2.447 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 92 I C -2.493 173.646 176.117 0.038 0.000 1.023 92 I CA -2.797 58.547 61.300 0.074 0.000 1.083 92 I CB 2.366 40.433 38.000 0.112 0.000 1.245 92 I HN 0.287 nan 8.210 nan 0.000 0.434 93 P HA 0.067 nan 4.420 nan 0.000 0.267 93 P C 1.191 178.440 177.300 -0.085 0.000 1.200 93 P CA -0.140 62.972 63.100 0.020 0.000 0.772 93 P CB 0.536 32.330 31.700 0.156 0.000 0.855 94 I N -1.972 118.419 120.570 -0.298 0.000 3.010 94 I HA -0.163 4.007 4.170 -0.000 0.000 0.271 94 I C 0.538 176.396 176.117 -0.432 0.000 1.293 94 I CA 1.472 62.540 61.300 -0.387 0.000 1.452 94 I CB -0.741 36.967 38.000 -0.488 0.000 1.082 94 I HN 0.120 nan 8.210 nan 0.000 0.484 95 F N 2.268 122.227 119.950 0.016 0.000 2.664 95 F HA 0.407 4.934 4.527 -0.000 0.000 0.296 95 F C 1.924 177.734 175.800 0.016 0.000 1.125 95 F CA -0.170 57.838 58.000 0.014 0.000 1.444 95 F CB -0.572 38.434 39.000 0.011 0.000 1.114 95 F HN 0.013 nan 8.300 nan 0.000 0.576 96 A N 1.305 124.208 122.820 0.138 0.000 2.522 96 A HA 0.351 4.671 4.320 -0.000 0.000 0.256 96 A C 0.869 178.495 177.584 0.070 0.000 1.086 96 A CA 0.213 52.309 52.037 0.098 0.000 0.763 96 A CB -0.541 18.504 19.000 0.074 0.000 1.024 96 A HN 0.331 nan 8.150 nan 0.000 0.502 97 T N 0.861 115.454 114.554 0.065 0.000 2.814 97 T HA 0.197 4.547 4.350 -0.000 0.000 0.284 97 T C 1.061 175.783 174.700 0.037 0.000 0.998 97 T CA -0.111 62.019 62.100 0.049 0.000 0.935 97 T CB 0.313 69.208 68.868 0.045 0.000 1.167 97 T HN 0.481 nan 8.240 nan 0.000 0.545 98 N N 0.298 119.015 118.700 0.029 0.000 2.166 98 N HA -0.046 4.693 4.740 -0.000 0.000 0.186 98 N C 2.212 177.731 175.510 0.015 0.000 1.019 98 N CA 1.307 54.370 53.050 0.022 0.000 0.856 98 N CB -0.827 37.671 38.487 0.018 0.000 0.993 98 N HN 0.594 nan 8.380 nan 0.000 0.426 99 S N 0.856 116.566 115.700 0.016 0.000 2.356 99 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 99 S C 1.262 175.869 174.600 0.012 0.000 1.032 99 S CA 1.058 59.265 58.200 0.011 0.000 1.005 99 S CB -0.323 62.885 63.200 0.013 0.000 0.867 99 S HN 0.350 nan 8.310 nan 0.000 0.449 100 D N 0.998 121.411 120.400 0.022 0.000 2.116 100 D HA -0.112 4.528 4.640 -0.000 0.000 0.193 100 D C 2.102 178.411 176.300 0.016 0.000 0.998 100 D CA 1.110 55.125 54.000 0.024 0.000 0.836 100 D CB -0.514 40.311 40.800 0.042 0.000 0.951 100 D HN 0.375 nan 8.370 nan 0.000 0.449 101 C N 0.792 120.101 119.300 0.015 0.000 2.440 101 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 101 C C 2.622 177.599 174.990 -0.021 0.000 1.295 101 C CA 0.190 59.208 59.018 -0.001 0.000 1.738 101 C CB -0.809 26.934 27.740 0.005 0.000 1.987 101 C HN 0.396 nan 8.230 nan 0.000 0.492 102 E N 0.425 120.616 120.200 -0.015 0.000 2.110 102 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 102 E C 2.064 178.650 176.600 -0.022 0.000 0.988 102 E CA 0.904 57.290 56.400 -0.022 0.000 0.804 102 E CB -0.196 29.495 29.700 -0.014 0.000 0.745 102 E HN 0.648 nan 8.360 nan 0.000 0.458 103 L N 0.718 121.933 121.223 -0.013 0.000 2.056 103 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 103 L C 2.181 179.042 176.870 -0.015 0.000 1.078 103 L CA 1.052 55.885 54.840 -0.011 0.000 0.749 103 L CB -0.077 41.981 42.059 -0.003 0.000 0.901 103 L HN 0.146 nan 8.230 nan 0.000 0.433 104 I N -0.994 119.567 120.570 -0.015 0.000 2.264 104 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 104 I C 2.355 178.450 176.117 -0.037 0.000 1.111 104 I CA 1.174 62.462 61.300 -0.020 0.000 1.382 104 I CB -0.309 37.681 38.000 -0.017 0.000 1.060 104 I HN 0.125 nan 8.210 nan 0.000 0.418 105 V N 0.751 120.635 119.914 -0.050 0.000 2.307 105 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 105 V C 2.422 178.488 176.094 -0.047 0.000 1.045 105 V CA 1.774 64.036 62.300 -0.064 0.000 1.024 105 V CB -0.633 31.144 31.823 -0.076 0.000 0.651 105 V HN 0.375 nan 8.190 nan 0.000 0.449 106 K N 0.273 120.651 120.400 -0.036 0.000 2.063 106 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 106 K C 2.295 178.881 176.600 -0.023 0.000 1.048 106 K CA 1.584 57.855 56.287 -0.028 0.000 0.928 106 K CB -0.454 32.033 32.500 -0.021 0.000 0.713 106 K HN 0.483 nan 8.250 nan 0.000 0.442 107 A N 1.240 124.047 122.820 -0.020 0.000 1.933 107 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 107 A C 2.116 179.690 177.584 -0.018 0.000 1.175 107 A CA 1.537 53.564 52.037 -0.016 0.000 0.628 107 A CB -0.431 18.562 19.000 -0.011 0.000 0.814 107 A HN 0.200 nan 8.150 nan 0.000 0.444 108 M N -0.966 118.620 119.600 -0.024 0.000 2.132 108 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 108 M C 2.427 178.713 176.300 -0.024 0.000 1.065 108 M CA 1.533 56.818 55.300 -0.024 0.000 1.122 108 M CB -0.475 32.104 32.600 -0.036 0.000 1.365 108 M HN 0.512 nan 8.290 nan 0.000 0.411 109 Q N -0.105 119.678 119.800 -0.029 0.000 2.084 109 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 109 Q C 2.248 178.237 176.000 -0.019 0.000 0.978 109 Q CA 1.485 57.273 55.803 -0.026 0.000 0.844 109 Q CB -0.487 28.233 28.738 -0.030 0.000 0.898 109 Q HN 0.665 nan 8.270 nan 0.000 0.426 110 G N 1.514 110.303 108.800 -0.017 0.000 2.421 110 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 110 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 110 G C 1.432 176.325 174.900 -0.012 0.000 1.171 110 G CA 0.792 45.884 45.100 -0.014 0.000 0.775 110 G HN 0.259 nan 8.290 nan 0.000 0.543 111 L N 0.402 121.618 121.223 -0.012 0.000 2.021 111 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 111 L C 2.304 179.170 176.870 -0.008 0.000 1.074 111 L CA 1.716 56.550 54.840 -0.009 0.000 0.760 111 L CB -0.343 41.712 42.059 -0.007 0.000 0.889 111 L HN 0.220 nan 8.230 nan 0.000 0.433 112 L N -0.634 120.585 121.223 -0.007 0.000 2.611 112 L HA 0.088 4.428 4.340 -0.000 0.000 0.229 112 L C 1.001 177.868 176.870 -0.005 0.000 1.137 112 L CA -0.228 54.610 54.840 -0.004 0.000 0.901 112 L CB -0.542 41.516 42.059 -0.001 0.000 1.098 112 L HN 0.171 nan 8.230 nan 0.000 0.456 113 K N 1.264 121.659 120.400 -0.008 0.000 2.469 113 K HA -0.067 4.253 4.320 -0.000 0.000 0.274 113 K C -0.164 176.433 176.600 -0.006 0.000 0.983 113 K CA -0.232 56.051 56.287 -0.008 0.000 0.974 113 K CB 0.518 33.013 32.500 -0.010 0.000 0.913 113 K HN -0.107 nan 8.250 nan 0.000 0.493 114 D N 1.665 122.063 120.400 -0.004 0.000 2.493 114 D HA 0.096 4.736 4.640 -0.000 0.000 0.240 114 D C 0.890 177.188 176.300 -0.004 0.000 1.142 114 D CA 2.117 56.115 54.000 -0.002 0.000 0.872 114 D CB 0.343 41.143 40.800 -0.001 0.000 1.173 114 D HN 0.708 nan 8.370 nan 0.000 0.467 115 G N 2.552 111.350 108.800 -0.003 0.000 2.176 115 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 115 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 115 G C 0.403 175.296 174.900 -0.012 0.000 0.979 115 G CA -0.225 44.872 45.100 -0.006 0.000 0.641 115 G HN 0.560 nan 8.290 nan 0.000 0.530 116 N N 0.917 119.609 118.700 -0.013 0.000 2.463 116 N HA 0.470 5.210 4.740 -0.000 0.000 0.270 116 N C -0.944 174.551 175.510 -0.025 0.000 1.205 116 N CA -1.565 51.474 53.050 -0.019 0.000 0.974 116 N CB 1.003 39.480 38.487 -0.016 0.000 1.197 116 N HN -0.039 nan 8.380 nan 0.000 0.504 117 P HA -0.201 nan 4.420 nan 0.000 0.212 117 P C 1.429 178.707 177.300 -0.036 0.000 1.174 117 P CA 1.299 64.368 63.100 -0.052 0.000 0.934 117 P CB 0.179 31.844 31.700 -0.058 0.000 0.791 118 I N -0.271 120.284 120.570 -0.024 0.000 2.069 118 I HA -0.190 3.980 4.170 -0.000 0.000 0.237 118 I C -0.396 175.720 176.117 -0.001 0.000 1.053 118 I CA 2.587 63.881 61.300 -0.010 0.000 1.311 118 I CB -3.206 34.791 38.000 -0.005 0.000 1.030 118 I HN 0.129 nan 8.210 nan 0.000 0.398 119 P HA -0.093 nan 4.420 nan 0.000 0.219 119 P C 1.768 179.074 177.300 0.009 0.000 1.146 119 P CA 1.477 64.581 63.100 0.006 0.000 0.808 119 P CB 0.005 31.708 31.700 0.004 0.000 0.779 120 S N 0.285 115.987 115.700 0.003 0.000 2.371 120 S HA -0.007 4.463 4.470 -0.000 0.000 0.224 120 S C 2.278 176.892 174.600 0.024 0.000 1.029 120 S CA 1.140 59.346 58.200 0.010 0.000 0.978 120 S CB -0.928 62.271 63.200 -0.003 0.000 0.833 120 S HN 0.197 nan 8.310 nan 0.000 0.466 121 A N 1.876 124.707 122.820 0.018 0.000 1.865 121 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 121 A C 2.075 179.686 177.584 0.044 0.000 1.191 121 A CA 1.380 53.442 52.037 0.043 0.000 0.623 121 A CB -0.875 18.141 19.000 0.027 0.000 0.826 121 A HN 0.455 nan 8.150 nan 0.000 0.444 122 I N -0.088 120.500 120.570 0.030 0.000 2.127 122 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 122 I C 2.844 178.977 176.117 0.026 0.000 1.075 122 I CA 1.289 62.605 61.300 0.027 0.000 1.334 122 I CB -0.374 37.639 38.000 0.023 0.000 1.040 122 I HN 0.351 nan 8.210 nan 0.000 0.405 123 A N 0.282 123.117 122.820 0.025 0.000 2.178 123 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 123 A C 1.874 179.474 177.584 0.026 0.000 1.157 123 A CA 1.617 53.669 52.037 0.024 0.000 0.689 123 A CB -0.536 18.478 19.000 0.022 0.000 0.787 123 A HN 0.480 nan 8.150 nan 0.000 0.465 124 A N -1.038 121.803 122.820 0.034 0.000 2.606 124 A HA 0.393 4.713 4.320 -0.000 0.000 0.290 124 A C 0.502 178.106 177.584 0.033 0.000 1.174 124 A CA -0.103 51.956 52.037 0.037 0.000 0.958 124 A CB -0.226 18.809 19.000 0.058 0.000 1.194 124 A HN 0.330 nan 8.150 nan 0.000 0.526 125 N N 0.343 119.059 118.700 0.025 0.000 2.710 125 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 125 N C -0.099 175.429 175.510 0.030 0.000 1.059 125 N CA 1.379 54.440 53.050 0.018 0.000 0.720 125 N CB -0.969 37.520 38.487 0.003 0.000 0.983 125 N HN 0.518 nan 8.380 nan 0.000 0.544 126 S N -1.606 114.128 115.700 0.056 0.000 2.759 126 S HA 0.880 5.350 4.470 -0.000 0.000 0.310 126 S C 0.894 175.553 174.600 0.099 0.000 1.123 126 S CA -0.138 58.117 58.200 0.093 0.000 0.959 126 S CB 2.396 65.702 63.200 0.177 0.000 1.172 126 S HN 0.416 nan 8.310 nan 0.000 0.539 127 G N -0.145 108.743 108.800 0.147 0.000 3.209 127 G HA2 0.637 4.597 3.960 -0.000 0.000 0.236 127 G HA3 0.637 4.597 3.960 -0.000 0.000 0.236 127 G C -1.144 173.849 174.900 0.154 0.000 1.329 127 G CA -0.572 44.598 45.100 0.117 0.000 1.015 127 G HN 0.492 nan 8.290 nan 0.000 0.571 128 I N 0.703 121.329 120.570 0.094 0.000 2.440 128 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 128 I C -0.262 175.916 176.117 0.100 0.000 0.995 128 I CA -0.607 60.696 61.300 0.004 0.000 1.306 128 I CB 0.552 38.536 38.000 -0.026 0.000 1.407 128 I HN 0.687 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758