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 3hft_1_A DATA FIRST_RESID 15 DATA SEQUENCE RYDNKFARIS DIDINQPESW RGRIFLTFDI DWAADFVLQD TIDLIEGAGV DATA SEQUENCE CATWFATHST PLLENIRRNP LFELGVHPNF NPLLAGAHAE GVQEILDRTL DATA SEQUENCE ELAPGCVSVR SHSLVQATSI LNXFGERRLR YDCNILVPWD AGIVLQPWRH DATA SEQUENCE WTGDXVRVPY LWEDDVACLY DWEFDSTFDY WYQPDGINVL DFHPIHVYXN DATA SEQUENCE TESLRRYEDS REVHRNPVDL IRWRNTSAGS RTFLQSLLAR NI 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.324 176.300 0.041 0.000 0.893 15 R CA 0.000 56.125 56.100 0.041 0.000 0.921 15 R CB 0.000 30.319 30.300 0.032 0.000 0.687 16 Y N 1.632 121.919 120.300 -0.021 0.000 2.181 16 Y HA -0.286 4.271 4.550 0.011 0.000 0.284 16 Y C 1.322 177.200 175.900 -0.036 0.000 1.179 16 Y CA 2.764 60.848 58.100 -0.026 0.000 1.179 16 Y CB 0.040 38.486 38.460 -0.023 0.000 0.973 16 Y HN 0.865 nan 8.280 nan 0.000 0.519 17 D N -0.110 120.310 120.400 0.033 0.000 2.264 17 D HA -0.076 4.571 4.640 0.011 0.000 0.208 17 D C 1.100 177.343 176.300 -0.095 0.000 0.966 17 D CA 1.266 55.249 54.000 -0.029 0.000 0.864 17 D CB -0.699 40.134 40.800 0.055 0.000 0.933 17 D HN 0.541 nan 8.370 nan 0.000 0.499 18 N N 1.084 119.731 118.700 -0.087 0.000 3.050 18 N HA 0.049 4.796 4.740 0.011 0.000 0.289 18 N C 1.002 176.412 175.510 -0.167 0.000 1.209 18 N CA -0.132 52.876 53.050 -0.071 0.000 1.154 18 N CB -0.518 37.946 38.487 -0.038 0.000 1.444 18 N HN 0.111 nan 8.380 nan 0.000 0.529 19 K N -0.314 119.934 120.400 -0.253 0.000 2.155 19 K HA 0.091 4.417 4.320 0.011 0.000 0.203 19 K C -0.614 175.689 176.600 -0.495 0.000 1.052 19 K CA 0.736 56.743 56.287 -0.466 0.000 0.948 19 K CB -0.008 32.096 32.500 -0.659 0.000 0.728 19 K HN 0.569 nan 8.250 nan 0.000 0.448 20 F N 0.390 120.218 119.950 -0.204 0.000 2.404 20 F HA 0.380 4.912 4.527 0.009 0.000 0.345 20 F C 0.303 175.938 175.800 -0.274 0.000 1.110 20 F CA -0.788 57.075 58.000 -0.228 0.000 1.130 20 F CB 1.531 40.455 39.000 -0.126 0.000 1.129 20 F HN -0.085 nan 8.300 nan 0.000 0.500 21 A N 3.869 126.514 122.820 -0.292 0.000 2.532 21 A HA 0.858 5.185 4.320 0.011 0.000 0.290 21 A C -0.727 176.786 177.584 -0.118 0.000 1.143 21 A CA -1.104 50.755 52.037 -0.296 0.000 0.728 21 A CB 1.469 20.147 19.000 -0.536 0.000 1.317 21 A HN 0.751 nan 8.150 nan 0.000 0.414 22 R N 0.273 120.812 120.500 0.066 0.000 2.500 22 R HA 0.386 4.733 4.340 0.011 0.000 0.277 22 R C 0.715 177.172 176.300 0.262 0.000 1.026 22 R CA -0.892 55.294 56.100 0.143 0.000 1.058 22 R CB 0.654 31.003 30.300 0.082 0.000 1.078 22 R HN 0.625 nan 8.270 nan 0.000 0.509 23 I N 1.214 121.845 120.570 0.102 0.000 2.194 23 I HA -0.279 3.897 4.170 0.011 0.000 0.246 23 I C 2.028 177.834 176.117 -0.517 0.000 1.093 23 I CA 1.881 63.073 61.300 -0.180 0.000 1.355 23 I CB -1.056 36.800 38.000 -0.240 0.000 1.046 23 I HN 0.669 nan 8.210 nan 0.000 0.413 24 S N -0.265 115.192 115.700 -0.405 0.000 2.603 24 S HA -0.084 4.393 4.470 0.011 0.000 0.229 24 S C 1.188 175.729 174.600 -0.099 0.000 0.972 24 S CA 0.519 58.471 58.200 -0.414 0.000 0.935 24 S CB -0.361 62.796 63.200 -0.071 0.000 0.769 24 S HN 0.389 nan 8.310 nan 0.000 0.536 25 D N 1.355 121.761 120.400 0.010 0.000 2.347 25 D HA 0.204 4.851 4.640 0.011 0.000 0.213 25 D C 0.409 176.831 176.300 0.204 0.000 0.985 25 D CA 0.148 54.229 54.000 0.134 0.000 0.879 25 D CB -0.090 40.811 40.800 0.167 0.000 0.919 25 D HN 0.477 nan 8.370 nan 0.000 0.526 26 I N 1.747 122.408 120.570 0.151 0.000 2.587 26 I HA -0.060 4.117 4.170 0.011 0.000 0.284 26 I C 0.387 176.706 176.117 0.337 0.000 1.134 26 I CA 0.221 61.674 61.300 0.254 0.000 1.410 26 I CB 0.431 38.466 38.000 0.058 0.000 1.392 26 I HN -0.262 nan 8.210 nan 0.000 0.545 27 D N 6.917 127.545 120.400 0.379 0.000 2.453 27 D HA 0.143 4.789 4.640 0.011 0.000 0.238 27 D C 0.571 177.126 176.300 0.424 0.000 1.088 27 D CA -0.547 53.645 54.000 0.320 0.000 0.854 27 D CB 1.301 42.240 40.800 0.231 0.000 1.076 27 D HN 0.375 nan 8.370 nan 0.000 0.533 28 I N 3.827 124.597 120.570 0.334 0.000 2.530 28 I HA -0.165 4.011 4.170 0.011 0.000 0.257 28 I C 1.225 177.579 176.117 0.394 0.000 1.179 28 I CA 1.072 62.580 61.300 0.346 0.000 1.440 28 I CB -0.143 37.945 38.000 0.146 0.000 1.087 28 I HN 0.365 nan 8.210 nan 0.000 0.440 29 N N 0.512 119.373 118.700 0.269 0.000 2.398 29 N HA 0.038 4.785 4.740 0.011 0.000 0.188 29 N C -0.160 175.439 175.510 0.148 0.000 1.122 29 N CA 0.400 53.565 53.050 0.192 0.000 0.866 29 N CB 0.184 38.749 38.487 0.130 0.000 0.970 29 N HN 0.430 nan 8.380 nan 0.000 0.462 30 Q N -0.226 119.665 119.800 0.153 0.000 2.786 30 Q HA 0.275 4.622 4.340 0.011 0.000 0.240 30 Q C -2.102 173.750 176.000 -0.246 0.000 0.928 30 Q CA -1.419 54.383 55.803 -0.001 0.000 0.721 30 Q CB 2.210 30.970 28.738 0.037 0.000 1.318 30 Q HN -0.007 nan 8.270 nan 0.000 0.474 31 P HA -0.177 nan 4.420 nan 0.000 0.221 31 P C 1.251 177.968 177.300 -0.972 0.000 1.145 31 P CA 1.910 64.128 63.100 -1.469 0.000 0.795 31 P CB 0.362 31.541 31.700 -0.869 0.000 0.775 32 E N 0.212 120.157 120.200 -0.425 0.000 2.267 32 E HA -0.221 4.135 4.350 0.011 0.000 0.197 32 E C 1.939 178.460 176.600 -0.132 0.000 0.998 32 E CA 1.661 57.928 56.400 -0.222 0.000 0.830 32 E CB -1.706 27.933 29.700 -0.102 0.000 0.751 32 E HN 0.474 nan 8.360 nan 0.000 0.491 33 S N -1.534 114.114 115.700 -0.087 0.000 2.515 33 S HA 0.047 4.523 4.470 0.011 0.000 0.231 33 S C 1.745 176.552 174.600 0.346 0.000 0.987 33 S CA 1.161 59.444 58.200 0.138 0.000 0.936 33 S CB -0.627 62.715 63.200 0.236 0.000 0.766 33 S HN 1.009 nan 8.310 nan 0.000 0.528 34 W N 0.275 121.702 121.300 0.211 0.000 2.926 34 W HA 0.502 5.175 4.660 0.022 0.000 0.221 34 W C 0.223 176.884 176.519 0.236 0.000 1.030 34 W CA -0.949 56.587 57.345 0.318 0.000 1.330 34 W CB 0.132 29.718 29.460 0.211 0.000 0.787 34 W HN -0.082 nan 8.180 nan 0.000 0.736 35 R N 1.932 122.325 120.500 -0.178 0.000 2.458 35 R HA 0.362 4.709 4.340 0.011 0.000 0.303 35 R C 1.410 177.762 176.300 0.087 0.000 1.013 35 R CA 1.586 57.663 56.100 -0.038 0.000 1.026 35 R CB -0.024 30.119 30.300 -0.263 0.000 0.948 35 R HN 0.623 nan 8.270 nan 0.000 0.417 36 G N 3.518 112.398 108.800 0.133 0.000 2.184 36 G HA2 -0.336 3.631 3.960 0.011 0.000 0.264 36 G HA3 -0.336 3.631 3.960 0.011 0.000 0.264 36 G C 0.105 175.118 174.900 0.189 0.000 0.975 36 G CA 0.331 45.499 45.100 0.114 0.000 0.642 36 G HN 0.585 nan 8.290 nan 0.000 0.536 37 R N -0.628 119.977 120.500 0.174 0.000 2.549 37 R HA 0.743 5.090 4.340 0.011 0.000 0.267 37 R C 0.139 176.484 176.300 0.074 0.000 1.045 37 R CA -0.644 55.463 56.100 0.011 0.000 1.115 37 R CB 0.991 31.239 30.300 -0.087 0.000 1.121 37 R HN 0.247 nan 8.270 nan 0.000 0.543 38 I N 1.721 122.156 120.570 -0.225 0.000 2.378 38 I HA 0.281 4.457 4.170 0.011 0.000 0.291 38 I C -0.953 175.017 176.117 -0.245 0.000 0.992 38 I CA -0.505 60.733 61.300 -0.104 0.000 1.154 38 I CB 1.189 39.007 38.000 -0.303 0.000 1.315 38 I HN 0.338 nan 8.210 nan 0.000 0.448 39 F N 6.533 126.526 119.950 0.071 0.000 2.359 39 F HA 0.429 4.966 4.527 0.017 0.000 0.369 39 F C -0.087 175.709 175.800 -0.008 0.000 1.084 39 F CA -0.508 57.520 58.000 0.046 0.000 1.096 39 F CB 0.822 39.826 39.000 0.007 0.000 1.335 39 F HN 0.154 nan 8.300 nan 0.000 0.457 40 L N 3.679 124.967 121.223 0.108 0.000 2.360 40 L HA 0.436 4.783 4.340 0.011 0.000 0.276 40 L C 0.475 177.156 176.870 -0.316 0.000 1.121 40 L CA -0.218 54.568 54.840 -0.089 0.000 0.845 40 L CB 0.800 42.827 42.059 -0.053 0.000 1.143 40 L HN 0.631 nan 8.230 nan 0.000 0.452 41 T N -0.323 113.910 114.554 -0.535 0.000 2.893 41 T HA 0.674 5.031 4.350 0.011 0.000 0.291 41 T C -0.748 173.379 174.700 -0.955 0.000 1.028 41 T CA -0.615 61.142 62.100 -0.571 0.000 0.995 41 T CB 1.425 70.162 68.868 -0.217 0.000 1.051 41 T HN 0.162 nan 8.240 nan 0.000 0.470 42 F N 1.204 120.853 119.950 -0.501 0.000 2.499 42 F HA 0.384 4.919 4.527 0.013 0.000 0.333 42 F C -0.367 175.267 175.800 -0.276 0.000 1.138 42 F CA -0.998 56.735 58.000 -0.446 0.000 0.945 42 F CB 1.706 40.216 39.000 -0.817 0.000 1.181 42 F HN 0.494 nan 8.300 nan 0.000 0.435 43 D N 4.551 124.807 120.400 -0.240 0.000 2.365 43 D HA 0.287 4.934 4.640 0.011 0.000 0.237 43 D C 1.471 177.664 176.300 -0.179 0.000 1.190 43 D CA 0.145 53.908 54.000 -0.395 0.000 0.867 43 D CB 1.181 41.635 40.800 -0.577 0.000 1.050 43 D HN 0.476 nan 8.370 nan 0.000 0.491 44 I N 0.868 121.352 120.570 -0.143 0.000 2.286 44 I HA -0.242 3.934 4.170 0.011 0.000 0.248 44 I C 0.169 176.275 176.117 -0.019 0.000 1.115 44 I CA 0.604 61.889 61.300 -0.025 0.000 1.392 44 I CB -0.110 37.860 38.000 -0.050 0.000 1.065 44 I HN 0.296 nan 8.210 nan 0.000 0.418 45 D N 0.054 120.357 120.400 -0.162 0.000 2.697 45 D HA -0.226 4.420 4.640 0.011 0.000 0.235 45 D C -0.220 176.203 176.300 0.204 0.000 1.167 45 D CA 0.598 54.565 54.000 -0.054 0.000 0.656 45 D CB -1.125 39.855 40.800 0.300 0.000 1.025 45 D HN 0.464 nan 8.370 nan 0.000 0.419 46 W N -3.602 117.772 121.300 0.122 0.000 4.233 46 W HA -0.324 4.337 4.660 0.002 0.000 0.328 46 W C 0.878 177.333 176.519 -0.106 0.000 1.212 46 W CA 0.150 57.437 57.345 -0.097 0.000 0.752 46 W CB -2.326 27.027 29.460 -0.177 0.000 2.277 46 W HN 0.510 nan 8.180 nan 0.000 1.465 47 A N 0.862 123.766 122.820 0.138 0.000 2.531 47 A HA 0.527 4.853 4.320 0.011 0.000 0.236 47 A C 0.948 178.514 177.584 -0.030 0.000 1.062 47 A CA 0.595 52.640 52.037 0.013 0.000 0.760 47 A CB 0.358 19.343 19.000 -0.024 0.000 0.995 47 A HN 0.787 nan 8.150 nan 0.000 0.501 48 A N 2.038 124.769 122.820 -0.148 0.000 2.507 48 A HA 0.266 4.592 4.320 0.011 0.000 0.235 48 A C 0.954 178.445 177.584 -0.155 0.000 1.070 48 A CA 0.333 52.293 52.037 -0.128 0.000 0.768 48 A CB -0.013 18.894 19.000 -0.154 0.000 1.011 48 A HN 0.864 nan 8.150 nan 0.000 0.502 49 D N 0.542 120.941 120.400 -0.002 0.000 2.133 49 D HA -0.200 4.447 4.640 0.011 0.000 0.195 49 D C 1.516 177.810 176.300 -0.009 0.000 0.997 49 D CA 2.308 56.317 54.000 0.015 0.000 0.840 49 D CB -0.400 40.443 40.800 0.071 0.000 0.947 49 D HN 0.734 nan 8.370 nan 0.000 0.452 50 F N -0.097 119.825 119.950 -0.046 0.000 2.234 50 F HA -0.071 4.464 4.527 0.013 0.000 0.299 50 F C 2.041 177.792 175.800 -0.082 0.000 1.087 50 F CA 0.484 58.454 58.000 -0.050 0.000 1.340 50 F CB -0.937 38.030 39.000 -0.055 0.000 1.031 50 F HN -0.182 nan 8.300 nan 0.000 0.500 51 V N 1.046 120.364 119.914 -0.994 0.000 2.307 51 V HA -0.230 3.896 4.120 0.011 0.000 0.245 51 V C 2.501 178.463 176.094 -0.219 0.000 1.045 51 V CA 1.722 63.570 62.300 -0.752 0.000 1.024 51 V CB -0.726 30.565 31.823 -0.887 0.000 0.651 51 V HN 0.479 nan 8.190 nan 0.000 0.449 52 L N 0.205 121.321 121.223 -0.178 0.000 2.046 52 L HA -0.167 4.180 4.340 0.011 0.000 0.208 52 L C 2.423 179.243 176.870 -0.083 0.000 1.077 52 L CA 2.143 56.934 54.840 -0.082 0.000 0.747 52 L CB -0.883 41.126 42.059 -0.083 0.000 0.896 52 L HN 0.356 nan 8.230 nan 0.000 0.432 53 Q N -0.162 119.601 119.800 -0.062 0.000 2.135 53 Q HA -0.274 4.073 4.340 0.011 0.000 0.204 53 Q C 1.925 177.932 176.000 0.012 0.000 0.981 53 Q CA 2.208 57.990 55.803 -0.034 0.000 0.856 53 Q CB -0.438 28.310 28.738 0.016 0.000 0.902 53 Q HN 0.724 nan 8.270 nan 0.000 0.425 54 D N -1.861 118.590 120.400 0.084 0.000 2.117 54 D HA -0.133 4.514 4.640 0.011 0.000 0.197 54 D C 1.444 177.789 176.300 0.075 0.000 0.987 54 D CA 1.861 55.944 54.000 0.139 0.000 0.829 54 D CB -0.105 40.897 40.800 0.336 0.000 0.961 54 D HN 0.306 nan 8.370 nan 0.000 0.460 55 T N 0.024 114.614 114.554 0.059 0.000 2.737 55 T HA -0.088 4.269 4.350 0.011 0.000 0.265 55 T C 2.063 176.757 174.700 -0.009 0.000 1.038 55 T CA 1.088 63.197 62.100 0.014 0.000 1.144 55 T CB -0.326 68.559 68.868 0.027 0.000 0.866 55 T HN 0.190 nan 8.240 nan 0.000 0.434 56 I N 1.566 122.097 120.570 -0.066 0.000 2.151 56 I HA -0.247 3.929 4.170 0.011 0.000 0.243 56 I C 2.335 178.452 176.117 -0.000 0.000 1.080 56 I CA 1.384 62.600 61.300 -0.140 0.000 1.339 56 I CB -0.435 37.384 38.000 -0.303 0.000 1.039 56 I HN 0.165 nan 8.210 nan 0.000 0.409 57 D N 0.480 120.874 120.400 -0.010 0.000 2.149 57 D HA -0.170 4.476 4.640 0.011 0.000 0.198 57 D C 2.045 178.350 176.300 0.007 0.000 0.990 57 D CA 1.132 55.134 54.000 0.004 0.000 0.839 57 D CB -0.281 40.524 40.800 0.009 0.000 0.948 57 D HN 0.161 nan 8.370 nan 0.000 0.460 58 L N 0.746 121.969 121.223 0.000 0.000 2.017 58 L HA -0.132 4.214 4.340 0.011 0.000 0.208 58 L C 2.089 178.944 176.870 -0.025 0.000 1.073 58 L CA 1.168 55.996 54.840 -0.019 0.000 0.745 58 L CB -0.368 41.672 42.059 -0.031 0.000 0.894 58 L HN -0.011 nan 8.230 nan 0.000 0.432 59 I N -0.668 119.901 120.570 -0.001 0.000 2.286 59 I HA -0.210 3.966 4.170 0.011 0.000 0.245 59 I C 2.424 178.621 176.117 0.133 0.000 1.104 59 I CA 1.088 62.416 61.300 0.047 0.000 1.397 59 I CB -1.336 36.703 38.000 0.064 0.000 1.072 59 I HN 0.380 nan 8.210 nan 0.000 0.417 60 E N 0.922 121.228 120.200 0.177 0.000 2.118 60 E HA -0.184 4.173 4.350 0.011 0.000 0.195 60 E C 2.286 178.875 176.600 -0.018 0.000 0.992 60 E CA 1.292 57.723 56.400 0.051 0.000 0.804 60 E CB -0.364 29.337 29.700 0.002 0.000 0.741 60 E HN 0.576 nan 8.360 nan 0.000 0.458 61 G N 0.982 109.773 108.800 -0.015 0.000 2.448 61 G HA2 -0.214 3.753 3.960 0.011 0.000 0.219 61 G HA3 -0.214 3.753 3.960 0.011 0.000 0.219 61 G C 1.596 176.468 174.900 -0.047 0.000 1.127 61 G CA 0.782 45.862 45.100 -0.033 0.000 0.766 61 G HN 0.336 nan 8.290 nan 0.000 0.552 62 A N -0.246 122.538 122.820 -0.060 0.000 2.072 62 A HA 0.440 4.766 4.320 0.011 0.000 0.216 62 A C 2.125 179.652 177.584 -0.095 0.000 1.156 62 A CA 1.416 53.396 52.037 -0.095 0.000 0.701 62 A CB -0.462 18.441 19.000 -0.161 0.000 0.816 62 A HN 1.590 nan 8.150 nan 0.000 0.458 63 G N -0.679 108.075 108.800 -0.075 0.000 2.176 63 G HA2 -0.096 3.871 3.960 0.011 0.000 0.252 63 G HA3 -0.096 3.871 3.960 0.011 0.000 0.252 63 G C 0.316 175.171 174.900 -0.077 0.000 1.024 63 G CA 0.730 45.783 45.100 -0.078 0.000 0.755 63 G HN 1.753 nan 8.290 nan 0.000 0.507 64 V N -3.441 116.420 119.914 -0.088 0.000 2.975 64 V HA 0.819 4.945 4.120 0.011 0.000 0.318 64 V C 1.227 177.364 176.094 0.072 0.000 1.077 64 V CA -1.088 61.147 62.300 -0.108 0.000 1.000 64 V CB 1.401 32.913 31.823 -0.519 0.000 1.066 64 V HN 0.510 nan 8.190 nan 0.000 0.452 65 C N 2.214 121.575 119.300 0.101 0.000 2.700 65 C HA 0.805 5.272 4.460 0.011 0.000 0.397 65 C C 0.753 175.869 174.990 0.210 0.000 1.301 65 C CA 0.834 59.976 59.018 0.207 0.000 2.219 65 C CB -0.215 27.600 27.740 0.125 0.000 2.699 65 C HN 1.495 nan 8.230 nan 0.000 0.669 66 A N 1.679 124.651 122.820 0.253 0.000 2.597 66 A HA 0.728 5.054 4.320 0.011 0.000 0.292 66 A C -0.780 176.740 177.584 -0.106 0.000 1.057 66 A CA -0.374 51.651 52.037 -0.020 0.000 0.674 66 A CB 0.963 19.825 19.000 -0.230 0.000 1.278 66 A HN 0.715 nan 8.150 nan 0.000 0.416 67 T N 0.823 115.179 114.554 -0.331 0.000 2.829 67 T HA 0.626 4.982 4.350 0.011 0.000 0.280 67 T C -1.453 172.830 174.700 -0.695 0.000 0.999 67 T CA 0.109 61.980 62.100 -0.383 0.000 0.983 67 T CB 0.629 69.260 68.868 -0.394 0.000 0.968 67 T HN 0.502 nan 8.240 nan 0.000 0.446 68 W N 2.306 123.292 121.300 -0.523 0.000 2.619 68 W HA 0.610 5.278 4.660 0.012 0.000 0.327 68 W C -1.245 174.961 176.519 -0.522 0.000 1.027 68 W CA -1.077 56.021 57.345 -0.412 0.000 1.233 68 W CB 0.744 30.009 29.460 -0.325 0.000 1.370 68 W HN 0.493 nan 8.180 nan 0.000 0.453 69 F N 3.158 123.097 119.950 -0.017 0.000 2.371 69 F HA 0.585 5.132 4.527 0.032 0.000 0.363 69 F C 0.801 176.531 175.800 -0.116 0.000 1.122 69 F CA -1.021 56.926 58.000 -0.088 0.000 1.129 69 F CB 0.535 39.435 39.000 -0.166 0.000 1.173 69 F HN 0.398 nan 8.300 nan 0.000 0.489 70 A N 2.014 124.871 122.820 0.061 0.000 2.363 70 A HA 0.483 4.810 4.320 0.011 0.000 0.270 70 A C 1.004 178.520 177.584 -0.114 0.000 1.121 70 A CA 0.002 51.989 52.037 -0.082 0.000 0.800 70 A CB 0.240 19.173 19.000 -0.112 0.000 1.052 70 A HN 0.859 nan 8.150 nan 0.000 0.493 71 T N -0.858 113.533 114.554 -0.272 0.000 3.023 71 T HA 0.228 4.584 4.350 0.011 0.000 0.249 71 T C 0.564 175.178 174.700 -0.142 0.000 1.050 71 T CA 1.028 62.884 62.100 -0.407 0.000 1.088 71 T CB -0.271 67.869 68.868 -1.214 0.000 0.946 71 T HN 0.987 nan 8.240 nan 0.000 0.480 72 H N -0.417 118.548 119.070 -0.175 0.000 2.981 72 H HA 0.587 5.148 4.556 0.009 0.000 0.327 72 H C -1.668 173.647 175.328 -0.021 0.000 1.342 72 H CA -0.770 55.263 56.048 -0.025 0.000 1.123 72 H CB 1.260 31.062 29.762 0.067 0.000 1.851 72 H HN 0.037 nan 8.280 nan 0.000 0.531 73 S N 0.471 116.208 115.700 0.062 0.000 2.523 73 S HA 0.429 4.906 4.470 0.011 0.000 0.275 73 S C -0.270 174.339 174.600 0.016 0.000 1.281 73 S CA 0.346 58.539 58.200 -0.011 0.000 1.050 73 S CB -0.015 63.210 63.200 0.042 0.000 0.937 73 S HN 0.834 nan 8.310 nan 0.000 0.492 74 T N 4.387 118.893 114.554 -0.081 0.000 2.942 74 T HA 0.512 4.869 4.350 0.011 0.000 0.327 74 T C -2.364 172.298 174.700 -0.064 0.000 1.360 74 T CA -1.369 60.709 62.100 -0.037 0.000 1.055 74 T CB 1.546 70.383 68.868 -0.052 0.000 1.261 74 T HN 0.404 nan 8.240 nan 0.000 0.485 75 P HA 0.039 nan 4.420 nan 0.000 0.223 75 P C 1.619 178.871 177.300 -0.080 0.000 1.144 75 P CA 0.668 63.739 63.100 -0.049 0.000 0.783 75 P CB 0.038 31.721 31.700 -0.029 0.000 0.771 76 L N -1.131 120.032 121.223 -0.099 0.000 2.362 76 L HA -0.070 4.277 4.340 0.011 0.000 0.219 76 L C 2.535 179.287 176.870 -0.196 0.000 1.134 76 L CA 0.625 55.379 54.840 -0.144 0.000 0.807 76 L CB -0.767 41.200 42.059 -0.153 0.000 0.927 76 L HN -0.053 nan 8.230 nan 0.000 0.447 77 L N -0.274 120.839 121.223 -0.183 0.000 2.131 77 L HA -0.211 4.136 4.340 0.011 0.000 0.210 77 L C 2.546 179.326 176.870 -0.150 0.000 1.092 77 L CA 0.952 55.680 54.840 -0.187 0.000 0.759 77 L CB -0.431 41.533 42.059 -0.158 0.000 0.903 77 L HN 0.262 nan 8.230 nan 0.000 0.435 78 E N 0.805 120.934 120.200 -0.118 0.000 2.150 78 E HA -0.171 4.186 4.350 0.011 0.000 0.193 78 E C 1.804 178.341 176.600 -0.106 0.000 0.985 78 E CA 1.117 57.461 56.400 -0.094 0.000 0.814 78 E CB -0.031 29.626 29.700 -0.072 0.000 0.752 78 E HN 0.372 nan 8.360 nan 0.000 0.466 79 N N 0.085 118.706 118.700 -0.131 0.000 2.120 79 N HA -0.131 4.615 4.740 0.011 0.000 0.188 79 N C 1.832 177.258 175.510 -0.141 0.000 1.024 79 N CA 1.438 54.404 53.050 -0.140 0.000 0.852 79 N CB -0.284 38.104 38.487 -0.165 0.000 1.003 79 N HN 0.275 nan 8.380 nan 0.000 0.424 80 I N 0.750 121.205 120.570 -0.192 0.000 2.202 80 I HA -0.213 3.964 4.170 0.011 0.000 0.242 80 I C 2.322 178.410 176.117 -0.048 0.000 1.091 80 I CA 0.972 62.175 61.300 -0.162 0.000 1.368 80 I CB -0.156 37.593 38.000 -0.419 0.000 1.058 80 I HN 0.079 nan 8.210 nan 0.000 0.410 81 R N 0.481 120.936 120.500 -0.076 0.000 2.083 81 R HA -0.169 4.178 4.340 0.011 0.000 0.237 81 R C 2.490 178.762 176.300 -0.046 0.000 1.137 81 R CA 1.476 57.550 56.100 -0.044 0.000 0.951 81 R CB -0.405 29.866 30.300 -0.050 0.000 0.851 81 R HN 0.338 nan 8.270 nan 0.000 0.434 82 R N 0.566 121.023 120.500 -0.070 0.000 2.091 82 R HA -0.076 4.271 4.340 0.011 0.000 0.238 82 R C 0.880 177.114 176.300 -0.110 0.000 1.136 82 R CA 0.637 56.687 56.100 -0.082 0.000 0.959 82 R CB -0.472 29.772 30.300 -0.093 0.000 0.856 82 R HN 0.137 nan 8.270 nan 0.000 0.437 83 N N 1.475 120.081 118.700 -0.157 0.000 2.431 83 N HA -0.015 4.732 4.740 0.011 0.000 0.265 83 N C -1.810 173.586 175.510 -0.189 0.000 1.184 83 N CA -1.363 51.519 53.050 -0.281 0.000 0.943 83 N CB 1.311 39.423 38.487 -0.625 0.000 1.080 83 N HN -0.018 nan 8.380 nan 0.000 0.477 84 P HA -0.057 nan 4.420 nan 0.000 0.230 84 P C 1.103 178.371 177.300 -0.054 0.000 1.158 84 P CA 0.808 63.860 63.100 -0.079 0.000 0.769 84 P CB 0.413 32.070 31.700 -0.071 0.000 0.807 85 L N -2.274 118.871 121.223 -0.129 0.000 2.558 85 L HA 0.138 4.485 4.340 0.011 0.000 0.225 85 L C 0.592 177.617 176.870 0.258 0.000 1.128 85 L CA 0.215 55.042 54.840 -0.021 0.000 0.868 85 L CB -0.327 41.660 42.059 -0.121 0.000 1.006 85 L HN -0.154 nan 8.230 nan 0.000 0.454 86 F N 0.467 120.445 119.950 0.047 0.000 2.443 86 F HA 0.402 4.938 4.527 0.014 0.000 0.335 86 F C 0.430 176.276 175.800 0.076 0.000 1.104 86 F CA -1.895 56.178 58.000 0.122 0.000 1.013 86 F CB 1.232 40.282 39.000 0.083 0.000 1.136 86 F HN -0.118 nan 8.300 nan 0.000 0.470 87 E N 2.878 123.243 120.200 0.275 0.000 2.179 87 E HA 0.500 4.857 4.350 0.011 0.000 0.275 87 E C -1.792 174.853 176.600 0.075 0.000 0.945 87 E CA -0.914 55.553 56.400 0.110 0.000 0.792 87 E CB 1.884 31.597 29.700 0.023 0.000 1.125 87 E HN 0.525 nan 8.360 nan 0.000 0.397 88 L N 4.306 125.542 121.223 0.020 0.000 2.282 88 L HA 0.657 5.003 4.340 0.011 0.000 0.288 88 L C -0.182 176.656 176.870 -0.053 0.000 1.033 88 L CA 0.119 54.946 54.840 -0.022 0.000 0.807 88 L CB 1.241 43.283 42.059 -0.028 0.000 1.209 88 L HN 0.641 nan 8.230 nan 0.000 0.423 89 G N 3.540 112.275 108.800 -0.109 0.000 3.108 89 G HA2 0.676 4.642 3.960 0.011 0.000 0.268 89 G HA3 0.676 4.642 3.960 0.011 0.000 0.268 89 G C -1.222 173.766 174.900 0.147 0.000 1.361 89 G CA -0.170 44.943 45.100 0.021 0.000 1.047 89 G HN 0.802 nan 8.290 nan 0.000 0.540 90 V N -3.005 117.062 119.914 0.255 0.000 2.815 90 V HA 0.740 4.867 4.120 0.011 0.000 0.314 90 V C -0.832 175.372 176.094 0.184 0.000 1.064 90 V CA -1.016 61.376 62.300 0.152 0.000 0.952 90 V CB 1.801 33.644 31.823 0.032 0.000 1.020 90 V HN 0.805 nan 8.190 nan 0.000 0.439 91 H N 3.992 123.036 119.070 -0.044 0.000 2.348 91 H HA 0.537 5.102 4.556 0.016 0.000 0.232 91 H C -2.743 172.488 175.328 -0.162 0.000 1.419 91 H CA -1.882 54.092 56.048 -0.124 0.000 1.416 91 H CB 1.045 30.731 29.762 -0.126 0.000 1.510 91 H HN 0.659 nan 8.280 nan 0.000 0.507 92 P HA 0.056 nan 4.420 nan 0.000 0.271 92 P C -0.276 176.677 177.300 -0.579 0.000 1.218 92 P CA -0.187 62.654 63.100 -0.432 0.000 0.780 92 P CB 1.091 32.452 31.700 -0.565 0.000 0.901 93 N N 1.931 120.382 118.700 -0.416 0.000 2.558 93 N HA 0.242 4.989 4.740 0.011 0.000 0.242 93 N C -0.578 174.809 175.510 -0.204 0.000 0.979 93 N CA -0.497 52.455 53.050 -0.163 0.000 0.931 93 N CB -0.307 38.284 38.487 0.173 0.000 1.122 93 N HN 0.108 nan 8.380 nan 0.000 0.508 94 F N 1.036 121.035 119.950 0.082 0.000 2.727 94 F HA 0.300 4.824 4.527 -0.006 0.000 0.302 94 F C 1.672 177.462 175.800 -0.018 0.000 1.097 94 F CA -0.450 57.560 58.000 0.016 0.000 1.330 94 F CB -0.087 38.910 39.000 -0.005 0.000 1.084 94 F HN 0.382 nan 8.300 nan 0.000 0.578 95 N N 1.604 120.395 118.700 0.152 0.000 2.094 95 N HA -0.146 4.601 4.740 0.011 0.000 0.191 95 N C -0.782 174.736 175.510 0.014 0.000 1.023 95 N CA 1.442 54.542 53.050 0.082 0.000 0.857 95 N CB -1.569 36.981 38.487 0.104 0.000 1.013 95 N HN 0.173 nan 8.380 nan 0.000 0.426 96 P HA -0.063 nan 4.420 nan 0.000 0.221 96 P C 1.370 178.556 177.300 -0.190 0.000 1.145 96 P CA 0.775 63.848 63.100 -0.045 0.000 0.795 96 P CB -0.025 31.666 31.700 -0.016 0.000 0.775 97 L N -1.900 119.149 121.223 -0.290 0.000 2.156 97 L HA -0.083 4.264 4.340 0.011 0.000 0.208 97 L C 2.168 178.747 176.870 -0.486 0.000 1.095 97 L CA 1.102 55.471 54.840 -0.786 0.000 0.770 97 L CB -0.697 41.119 42.059 -0.405 0.000 0.914 97 L HN -0.000 nan 8.230 nan 0.000 0.439 98 L N -0.817 120.308 121.223 -0.165 0.000 2.354 98 L HA 0.093 4.439 4.340 0.011 0.000 0.212 98 L C 2.747 179.614 176.870 -0.005 0.000 1.091 98 L CA 0.449 55.261 54.840 -0.047 0.000 0.828 98 L CB -0.562 41.487 42.059 -0.017 0.000 0.973 98 L HN 0.129 nan 8.230 nan 0.000 0.461 99 A N 0.219 123.032 122.820 -0.012 0.000 2.015 99 A HA 0.308 4.635 4.320 0.011 0.000 0.219 99 A C 1.261 178.874 177.584 0.048 0.000 1.163 99 A CA 1.428 53.474 52.037 0.016 0.000 0.646 99 A CB -0.302 18.702 19.000 0.007 0.000 0.806 99 A HN 0.481 nan 8.150 nan 0.000 0.448 100 G N -3.071 105.792 108.800 0.104 0.000 2.351 100 G HA2 0.539 4.506 3.960 0.011 0.000 0.279 100 G HA3 0.539 4.506 3.960 0.011 0.000 0.279 100 G C -0.287 174.768 174.900 0.258 0.000 1.297 100 G CA -0.244 44.933 45.100 0.129 0.000 0.886 100 G HN 1.183 nan 8.290 nan 0.000 0.493 101 A N 0.467 123.361 122.820 0.124 0.000 2.555 101 A HA 0.580 4.906 4.320 0.011 0.000 0.233 101 A C 0.385 178.039 177.584 0.117 0.000 1.060 101 A CA 1.200 53.250 52.037 0.022 0.000 0.759 101 A CB -0.363 18.619 19.000 -0.029 0.000 0.995 101 A HN 1.929 nan 8.150 nan 0.000 0.506 102 H N -1.804 117.274 119.070 0.012 0.000 3.064 102 H HA 0.597 5.162 4.556 0.016 0.000 0.352 102 H C -0.069 175.269 175.328 0.018 0.000 1.260 102 H CA -0.265 55.794 56.048 0.018 0.000 1.160 102 H CB 1.184 30.962 29.762 0.028 0.000 1.879 102 H HN 0.609 nan 8.280 nan 0.000 0.544 103 A N 0.925 123.809 122.820 0.106 0.000 2.178 103 A HA 0.125 4.451 4.320 0.011 0.000 0.211 103 A C 0.485 178.117 177.584 0.081 0.000 1.157 103 A CA 0.438 52.506 52.037 0.051 0.000 0.780 103 A CB -0.010 19.017 19.000 0.045 0.000 0.828 103 A HN 0.674 nan 8.150 nan 0.000 0.476 104 E N -1.948 118.347 120.200 0.157 0.000 2.393 104 E HA 0.557 4.914 4.350 0.011 0.000 0.265 104 E C 0.033 176.754 176.600 0.202 0.000 0.941 104 E CA -0.611 55.876 56.400 0.145 0.000 0.801 104 E CB 1.756 31.532 29.700 0.127 0.000 1.313 104 E HN 0.222 nan 8.360 nan 0.000 0.435 105 G N -0.516 108.363 108.800 0.132 0.000 3.075 105 G HA2 0.325 4.291 3.960 0.011 0.000 0.253 105 G HA3 0.325 4.291 3.960 0.011 0.000 0.253 105 G C 0.682 175.629 174.900 0.079 0.000 1.353 105 G CA -0.514 44.645 45.100 0.099 0.000 1.051 105 G HN 0.295 nan 8.290 nan 0.000 0.553 106 V N -0.090 119.810 119.914 -0.023 0.000 2.332 106 V HA -0.228 3.899 4.120 0.011 0.000 0.248 106 V C 3.246 179.403 176.094 0.104 0.000 1.055 106 V CA 2.592 64.838 62.300 -0.090 0.000 1.038 106 V CB -0.627 30.920 31.823 -0.461 0.000 0.651 106 V HN 0.679 nan 8.190 nan 0.000 0.450 107 Q N -0.323 119.510 119.800 0.055 0.000 2.077 107 Q HA -0.311 4.036 4.340 0.011 0.000 0.206 107 Q C 2.213 178.287 176.000 0.124 0.000 0.989 107 Q CA 2.510 58.364 55.803 0.086 0.000 0.853 107 Q CB -0.452 28.317 28.738 0.051 0.000 0.907 107 Q HN 0.870 nan 8.270 nan 0.000 0.418 108 E N 0.277 120.546 120.200 0.116 0.000 2.077 108 E HA -0.061 4.296 4.350 0.011 0.000 0.193 108 E C 1.984 178.667 176.600 0.139 0.000 0.989 108 E CA 1.706 58.173 56.400 0.111 0.000 0.800 108 E CB -0.300 29.458 29.700 0.097 0.000 0.746 108 E HN 0.637 nan 8.360 nan 0.000 0.452 109 I N 0.162 120.848 120.570 0.193 0.000 2.252 109 I HA -0.217 3.960 4.170 0.011 0.000 0.245 109 I C 2.200 178.433 176.117 0.194 0.000 1.102 109 I CA 0.492 61.910 61.300 0.198 0.000 1.385 109 I CB -0.149 38.012 38.000 0.268 0.000 1.064 109 I HN 0.141 nan 8.210 nan 0.000 0.414 110 L N 0.844 122.261 121.223 0.324 0.000 2.017 110 L HA -0.226 4.120 4.340 0.011 0.000 0.208 110 L C 1.944 178.921 176.870 0.178 0.000 1.073 110 L CA 2.043 57.066 54.840 0.305 0.000 0.745 110 L CB -0.815 41.491 42.059 0.413 0.000 0.894 110 L HN 0.161 nan 8.230 nan 0.000 0.432 111 D N -0.606 119.884 120.400 0.151 0.000 2.117 111 D HA -0.158 4.489 4.640 0.011 0.000 0.197 111 D C 2.348 178.698 176.300 0.084 0.000 0.987 111 D CA 1.035 55.099 54.000 0.106 0.000 0.829 111 D CB -0.099 40.756 40.800 0.091 0.000 0.961 111 D HN 0.346 nan 8.370 nan 0.000 0.460 112 R N 0.010 120.562 120.500 0.086 0.000 2.081 112 R HA -0.064 4.283 4.340 0.011 0.000 0.235 112 R C 2.221 178.557 176.300 0.060 0.000 1.131 112 R CA 1.409 57.551 56.100 0.070 0.000 0.960 112 R CB -0.372 29.971 30.300 0.073 0.000 0.856 112 R HN 0.171 nan 8.270 nan 0.000 0.436 113 T N 1.633 116.222 114.554 0.058 0.000 2.788 113 T HA -0.081 4.275 4.350 0.011 0.000 0.268 113 T C 1.845 176.564 174.700 0.032 0.000 1.044 113 T CA 0.898 63.019 62.100 0.035 0.000 1.139 113 T CB -0.114 68.757 68.868 0.005 0.000 0.867 113 T HN 0.152 nan 8.240 nan 0.000 0.454 114 L N 0.811 122.062 121.223 0.048 0.000 2.265 114 L HA -0.067 4.280 4.340 0.011 0.000 0.215 114 L C 2.563 179.452 176.870 0.031 0.000 1.117 114 L CA 1.111 55.976 54.840 0.041 0.000 0.782 114 L CB -0.582 41.511 42.059 0.057 0.000 0.914 114 L HN 0.352 nan 8.230 nan 0.000 0.441 115 E N 0.125 120.345 120.200 0.033 0.000 2.265 115 E HA -0.193 4.164 4.350 0.011 0.000 0.196 115 E C 2.168 178.776 176.600 0.014 0.000 0.996 115 E CA 0.805 57.220 56.400 0.026 0.000 0.832 115 E CB -0.072 29.647 29.700 0.031 0.000 0.756 115 E HN 0.553 nan 8.360 nan 0.000 0.491 116 L N -0.215 121.012 121.223 0.008 0.000 2.291 116 L HA -0.003 4.343 4.340 0.011 0.000 0.214 116 L C 1.092 177.951 176.870 -0.019 0.000 1.120 116 L CA 0.381 55.214 54.840 -0.013 0.000 0.799 116 L CB 0.130 42.173 42.059 -0.027 0.000 0.925 116 L HN -0.012 nan 8.230 nan 0.000 0.446 117 A N 0.019 122.837 122.820 -0.005 0.000 3.307 117 A HA 0.424 4.751 4.320 0.011 0.000 0.289 117 A C -2.584 175.005 177.584 0.008 0.000 1.138 117 A CA -0.890 51.145 52.037 -0.004 0.000 0.860 117 A CB -0.127 18.870 19.000 -0.004 0.000 1.318 117 A HN -0.157 nan 8.150 nan 0.000 0.551 118 P HA 0.282 nan 4.420 nan 0.000 0.265 118 P C 1.125 178.435 177.300 0.018 0.000 1.193 118 P CA 1.948 65.058 63.100 0.016 0.000 0.765 118 P CB 0.923 32.632 31.700 0.015 0.000 0.823 119 G N 1.395 110.209 108.800 0.024 0.000 2.179 119 G HA2 -0.299 3.667 3.960 0.011 0.000 0.260 119 G HA3 -0.299 3.667 3.960 0.011 0.000 0.260 119 G C 0.451 175.370 174.900 0.032 0.000 0.977 119 G CA 0.078 45.194 45.100 0.027 0.000 0.641 119 G HN 0.941 nan 8.290 nan 0.000 0.533 120 C N -0.253 119.065 119.300 0.030 0.000 2.745 120 C HA 0.657 5.123 4.460 0.011 0.000 0.387 120 C C 2.135 177.155 174.990 0.050 0.000 1.312 120 C CA 0.481 59.522 59.018 0.038 0.000 2.204 120 C CB 0.894 28.652 27.740 0.030 0.000 2.686 120 C HN 1.482 nan 8.230 nan 0.000 0.705 121 V N -1.518 118.446 119.914 0.082 0.000 3.548 121 V HA 0.340 4.466 4.120 0.011 0.000 0.279 121 V C 0.513 176.714 176.094 0.178 0.000 1.446 121 V CA 0.377 62.752 62.300 0.126 0.000 1.023 121 V CB -0.643 31.305 31.823 0.208 0.000 0.820 121 V HN 0.872 nan 8.190 nan 0.000 0.438 122 S N 0.385 116.179 115.700 0.157 0.000 2.503 122 S HA 0.846 5.323 4.470 0.011 0.000 0.301 122 S C -0.878 173.856 174.600 0.223 0.000 1.087 122 S CA -0.359 57.971 58.200 0.216 0.000 1.042 122 S CB 2.409 65.734 63.200 0.209 0.000 1.043 122 S HN 0.541 nan 8.310 nan 0.000 0.489 123 V N 3.219 123.162 119.914 0.047 0.000 2.888 123 V HA 0.743 4.870 4.120 0.011 0.000 0.309 123 V C -1.333 174.442 176.094 -0.532 0.000 1.114 123 V CA -0.736 61.420 62.300 -0.241 0.000 0.940 123 V CB 2.040 33.465 31.823 -0.664 0.000 1.021 123 V HN 0.904 nan 8.190 nan 0.000 0.426 124 R N 3.769 123.795 120.500 -0.790 0.000 2.574 124 R HA 0.657 5.003 4.340 0.011 0.000 0.288 124 R C -0.913 175.223 176.300 -0.274 0.000 1.004 124 R CA -0.368 55.366 56.100 -0.611 0.000 0.895 124 R CB 2.186 31.904 30.300 -0.971 0.000 1.191 124 R HN 0.776 nan 8.270 nan 0.000 0.444 125 S N 2.073 117.696 115.700 -0.129 0.000 2.545 125 S HA 0.066 4.543 4.470 0.011 0.000 0.275 125 S C -0.440 173.964 174.600 -0.326 0.000 1.299 125 S CA -0.383 57.731 58.200 -0.143 0.000 1.048 125 S CB 0.575 63.866 63.200 0.152 0.000 0.938 125 S HN 0.564 nan 8.310 nan 0.000 0.496 126 H N 2.040 120.674 119.070 -0.726 0.000 3.034 126 H HA 0.090 4.659 4.556 0.021 0.000 0.324 126 H C 0.840 176.127 175.328 -0.068 0.000 1.015 126 H CA 1.182 56.951 56.048 -0.466 0.000 1.429 126 H CB -0.017 29.617 29.762 -0.213 0.000 1.429 126 H HN 0.700 nan 8.280 nan 0.000 0.585 127 S N 3.126 118.501 115.700 -0.542 0.000 3.380 127 S HA -0.225 4.252 4.470 0.011 0.000 0.300 127 S C 0.695 175.239 174.600 -0.093 0.000 1.255 127 S CA 0.715 58.728 58.200 -0.311 0.000 0.963 127 S CB -1.642 61.380 63.200 -0.296 0.000 1.106 127 S HN 0.850 nan 8.310 nan 0.000 0.629 128 L N -2.145 119.058 121.223 -0.033 0.000 3.717 128 L HA -0.208 4.139 4.340 0.011 0.000 0.414 128 L C 0.211 177.109 176.870 0.046 0.000 1.228 128 L CA 0.042 54.901 54.840 0.032 0.000 0.918 128 L CB -1.933 40.154 42.059 0.047 0.000 1.865 128 L HN 0.318 nan 8.230 nan 0.000 0.922 129 V N 1.379 121.340 119.914 0.080 0.000 2.479 129 V HA 0.212 4.339 4.120 0.011 0.000 0.281 129 V C 0.722 176.885 176.094 0.114 0.000 1.031 129 V CA 0.553 62.923 62.300 0.117 0.000 1.038 129 V CB 1.123 33.085 31.823 0.232 0.000 0.981 129 V HN 0.510 nan 8.190 nan 0.000 0.478 130 Q N 4.230 124.039 119.800 0.014 0.000 2.534 130 Q HA 0.900 5.246 4.340 0.011 0.000 0.290 130 Q C -1.190 174.755 176.000 -0.091 0.000 0.991 130 Q CA -1.058 54.712 55.803 -0.054 0.000 0.783 130 Q CB 2.798 31.529 28.738 -0.012 0.000 1.470 130 Q HN 0.824 nan 8.270 nan 0.000 0.406 131 A N 0.146 122.881 122.820 -0.142 0.000 2.567 131 A HA 0.497 4.824 4.320 0.011 0.000 0.291 131 A C 0.181 177.709 177.584 -0.092 0.000 1.048 131 A CA -0.105 51.875 52.037 -0.094 0.000 0.661 131 A CB 1.100 20.026 19.000 -0.124 0.000 1.288 131 A HN 0.685 nan 8.150 nan 0.000 0.424 132 T N 1.001 115.569 114.554 0.024 0.000 2.699 132 T HA -0.183 4.174 4.350 0.011 0.000 0.268 132 T C 2.251 176.955 174.700 0.008 0.000 1.036 132 T CA 2.794 64.960 62.100 0.112 0.000 1.147 132 T CB -0.380 68.656 68.868 0.280 0.000 0.862 132 T HN 1.311 nan 8.240 nan 0.000 0.446 133 S N 1.161 116.832 115.700 -0.049 0.000 2.402 133 S HA 0.009 4.486 4.470 0.011 0.000 0.229 133 S C 2.086 176.556 174.600 -0.217 0.000 1.021 133 S CA 0.621 58.767 58.200 -0.091 0.000 0.974 133 S CB -0.723 62.423 63.200 -0.089 0.000 0.800 133 S HN 0.499 nan 8.310 nan 0.000 0.484 134 I N 0.867 121.231 120.570 -0.343 0.000 2.179 134 I HA -0.150 4.027 4.170 0.011 0.000 0.242 134 I C 2.279 177.898 176.117 -0.830 0.000 1.088 134 I CA 1.046 61.964 61.300 -0.637 0.000 1.357 134 I CB -0.430 37.139 38.000 -0.719 0.000 1.051 134 I HN 0.260 nan 8.210 nan 0.000 0.409 135 L N 0.387 121.264 121.223 -0.575 0.000 2.083 135 L HA -0.139 4.208 4.340 0.011 0.000 0.209 135 L C 1.286 178.061 176.870 -0.159 0.000 1.083 135 L CA 1.388 55.992 54.840 -0.394 0.000 0.752 135 L CB -1.139 40.688 42.059 -0.386 0.000 0.899 135 L HN 0.257 nan 8.230 nan 0.000 0.433 139 G N 0.622 109.535 108.800 0.187 0.000 2.418 139 G HA2 -0.187 3.779 3.960 0.011 0.000 0.217 139 G HA3 -0.187 3.779 3.960 0.011 0.000 0.217 139 G C 1.345 176.287 174.900 0.069 0.000 1.158 139 G CA 1.301 46.455 45.100 0.090 0.000 0.771 139 G HN 0.431 nan 8.290 nan 0.000 0.545 140 E N 0.034 120.277 120.200 0.072 0.000 2.118 140 E HA -0.102 4.254 4.350 0.011 0.000 0.195 140 E C 2.337 178.975 176.600 0.064 0.000 0.992 140 E CA 0.640 57.075 56.400 0.058 0.000 0.804 140 E CB -0.032 29.700 29.700 0.053 0.000 0.741 140 E HN 0.178 nan 8.360 nan 0.000 0.458 141 R N 0.179 120.732 120.500 0.087 0.000 2.335 141 R HA 0.177 4.523 4.340 0.011 0.000 0.223 141 R C -0.058 176.279 176.300 0.061 0.000 0.940 141 R CA 0.109 56.257 56.100 0.081 0.000 1.086 141 R CB -0.061 30.305 30.300 0.110 0.000 1.073 141 R HN 0.084 nan 8.270 nan 0.000 0.504 142 R N -0.717 119.813 120.500 0.050 0.000 3.872 142 R HA -0.178 4.169 4.340 0.011 0.000 0.341 142 R C -0.685 175.624 176.300 0.016 0.000 1.172 142 R CA 0.377 56.495 56.100 0.029 0.000 0.901 142 R CB -2.383 27.934 30.300 0.028 0.000 1.422 142 R HN 0.200 nan 8.270 nan 0.000 0.523 143 L N -0.148 121.084 121.223 0.016 0.000 2.426 143 L HA 0.249 4.596 4.340 0.011 0.000 0.271 143 L C 1.875 178.709 176.870 -0.060 0.000 1.169 143 L CA 0.770 55.596 54.840 -0.023 0.000 0.836 143 L CB 0.521 42.526 42.059 -0.091 0.000 1.112 143 L HN 0.400 nan 8.230 nan 0.000 0.465 144 R N 2.460 122.892 120.500 -0.114 0.000 2.342 144 R HA 0.184 4.531 4.340 0.011 0.000 0.204 144 R C -0.178 175.803 176.300 -0.531 0.000 0.882 144 R CA 0.302 56.201 56.100 -0.335 0.000 1.041 144 R CB -0.054 29.947 30.300 -0.497 0.000 1.188 144 R HN 0.571 nan 8.270 nan 0.000 0.598 145 Y N 1.044 121.294 120.300 -0.082 0.000 2.328 145 Y HA 0.390 4.943 4.550 0.007 0.000 0.333 145 Y C -0.528 175.279 175.900 -0.154 0.000 0.958 145 Y CA -1.724 56.305 58.100 -0.119 0.000 1.167 145 Y CB 1.711 40.121 38.460 -0.084 0.000 1.151 145 Y HN 0.217 nan 8.280 nan 0.000 0.470 146 D N 2.800 123.148 120.400 -0.086 0.000 2.249 146 D HA 0.210 4.856 4.640 0.011 0.000 0.246 146 D C -0.559 175.657 176.300 -0.140 0.000 1.114 146 D CA -0.220 53.706 54.000 -0.123 0.000 0.854 146 D CB 1.348 42.066 40.800 -0.137 0.000 1.132 146 D HN 0.679 nan 8.370 nan 0.000 0.461 147 C N 4.340 123.552 119.300 -0.145 0.000 2.638 147 C HA 0.273 4.740 4.460 0.011 0.000 0.282 147 C C 1.396 176.351 174.990 -0.058 0.000 1.473 147 C CA -0.754 58.180 59.018 -0.141 0.000 1.781 147 C CB -1.422 26.181 27.740 -0.229 0.000 2.780 147 C HN 0.577 nan 8.230 nan 0.000 0.531 148 N N 0.815 119.512 118.700 -0.006 0.000 2.299 148 N HA 0.166 4.912 4.740 0.011 0.000 0.187 148 N C 0.210 175.789 175.510 0.116 0.000 1.099 148 N CA 0.481 53.578 53.050 0.078 0.000 0.867 148 N CB 0.433 38.954 38.487 0.057 0.000 0.974 148 N HN 0.391 nan 8.380 nan 0.000 0.477 149 I N 2.018 122.639 120.570 0.086 0.000 2.312 149 I HA 0.198 4.374 4.170 0.011 0.000 0.291 149 I C 0.098 176.190 176.117 -0.042 0.000 1.031 149 I CA -0.337 60.996 61.300 0.055 0.000 1.293 149 I CB 1.072 39.132 38.000 0.101 0.000 1.403 149 I HN -0.115 nan 8.210 nan 0.000 0.484 150 L N 8.123 129.227 121.223 -0.198 0.000 2.276 150 L HA 0.472 4.819 4.340 0.011 0.000 0.286 150 L C -0.904 175.863 176.870 -0.171 0.000 1.024 150 L CA -0.469 54.084 54.840 -0.478 0.000 0.826 150 L CB 1.260 42.928 42.059 -0.651 0.000 1.211 150 L HN 0.245 nan 8.230 nan 0.000 0.422 151 V N 6.725 126.583 119.914 -0.092 0.000 2.334 151 V HA 0.371 4.497 4.120 0.011 0.000 0.281 151 V C -2.069 174.034 176.094 0.015 0.000 1.016 151 V CA -1.797 60.500 62.300 -0.005 0.000 0.832 151 V CB 1.334 33.184 31.823 0.046 0.000 0.999 151 V HN 0.679 nan 8.190 nan 0.000 0.439 152 P HA -0.032 nan 4.420 nan 0.000 0.266 152 P C 1.064 178.302 177.300 -0.103 0.000 1.195 152 P CA -0.135 62.968 63.100 0.006 0.000 0.768 152 P CB 0.393 32.039 31.700 -0.090 0.000 0.838 153 W N 4.231 125.497 121.300 -0.057 0.000 2.359 153 W HA -0.159 4.507 4.660 0.010 0.000 0.275 153 W C 0.083 176.570 176.519 -0.054 0.000 1.217 153 W CA 1.631 58.962 57.345 -0.023 0.000 1.196 153 W CB -1.132 28.354 29.460 0.042 0.000 1.129 153 W HN 0.320 nan 8.180 nan 0.000 0.566 154 D N 0.285 119.967 120.400 -1.196 0.000 2.368 154 D HA 0.203 4.850 4.640 0.011 0.000 0.218 154 D C 1.695 177.701 176.300 -0.490 0.000 1.112 154 D CA 0.480 53.821 54.000 -1.098 0.000 0.834 154 D CB -0.399 39.332 40.800 -1.783 0.000 0.953 154 D HN 0.138 nan 8.370 nan 0.000 0.505 155 A N 0.554 123.186 122.820 -0.314 0.000 2.168 155 A HA 0.421 4.747 4.320 0.011 0.000 0.215 155 A C 1.960 179.486 177.584 -0.097 0.000 1.152 155 A CA 0.755 52.691 52.037 -0.169 0.000 0.716 155 A CB -0.706 18.230 19.000 -0.106 0.000 0.794 155 A HN 0.631 nan 8.150 nan 0.000 0.465 156 G N -1.281 107.475 108.800 -0.073 0.000 2.132 156 G HA2 -0.201 3.765 3.960 0.011 0.000 0.234 156 G HA3 -0.201 3.765 3.960 0.011 0.000 0.234 156 G C -0.038 174.863 174.900 0.002 0.000 0.989 156 G CA 0.265 45.351 45.100 -0.023 0.000 0.676 156 G HN 0.495 nan 8.290 nan 0.000 0.522 157 I N 0.841 121.418 120.570 0.011 0.000 2.389 157 I HA 0.401 4.577 4.170 0.011 0.000 0.288 157 I C 0.442 176.593 176.117 0.057 0.000 0.999 157 I CA -1.229 60.087 61.300 0.026 0.000 1.129 157 I CB 2.038 40.048 38.000 0.018 0.000 1.288 157 I HN -0.125 nan 8.210 nan 0.000 0.444 158 V N 7.396 127.346 119.914 0.060 0.000 2.455 158 V HA 0.262 4.388 4.120 0.011 0.000 0.273 158 V C 0.304 176.457 176.094 0.098 0.000 1.045 158 V CA -0.279 62.069 62.300 0.081 0.000 0.976 158 V CB 0.958 32.826 31.823 0.074 0.000 0.993 158 V HN 0.471 nan 8.190 nan 0.000 0.475 159 L N 5.734 127.029 121.223 0.120 0.000 2.325 159 L HA 0.586 4.932 4.340 0.011 0.000 0.279 159 L C 0.026 176.977 176.870 0.135 0.000 1.054 159 L CA -0.302 54.617 54.840 0.131 0.000 0.804 159 L CB 1.390 43.528 42.059 0.132 0.000 1.200 159 L HN 0.653 nan 8.230 nan 0.000 0.436 160 Q N 2.950 122.816 119.800 0.110 0.000 2.456 160 Q HA 0.519 4.865 4.340 0.011 0.000 0.283 160 Q C -2.572 173.350 176.000 -0.130 0.000 1.084 160 Q CA -1.879 53.893 55.803 -0.052 0.000 0.801 160 Q CB 2.767 31.559 28.738 0.091 0.000 1.434 160 Q HN 0.342 nan 8.270 nan 0.000 0.419 161 P HA 0.294 nan 4.420 nan 0.000 0.278 161 P C -1.442 175.770 177.300 -0.146 0.000 1.258 161 P CA -0.229 62.604 63.100 -0.446 0.000 0.811 161 P CB 0.613 31.901 31.700 -0.687 0.000 1.063 162 W N -0.227 120.959 121.300 -0.189 0.000 3.075 162 W HA 0.606 5.259 4.660 -0.011 0.000 0.334 162 W C -1.006 175.489 176.519 -0.040 0.000 1.243 162 W CA -1.232 56.060 57.345 -0.088 0.000 1.170 162 W CB 0.705 30.148 29.460 -0.029 0.000 1.452 162 W HN 0.125 nan 8.180 nan 0.000 0.572 163 R N 2.194 122.843 120.500 0.248 0.000 2.389 163 R HA 0.161 4.508 4.340 0.011 0.000 0.295 163 R C -0.247 176.206 176.300 0.256 0.000 1.075 163 R CA -0.634 55.556 56.100 0.148 0.000 1.005 163 R CB 0.249 30.635 30.300 0.145 0.000 0.987 163 R HN 0.532 nan 8.270 nan 0.000 0.452 164 H N 1.807 120.856 119.070 -0.036 0.000 2.607 164 H HA 0.012 4.582 4.556 0.023 0.000 0.367 164 H C 0.371 175.692 175.328 -0.011 0.000 1.181 164 H CA -0.836 55.148 56.048 -0.106 0.000 1.402 164 H CB 0.585 30.145 29.762 -0.337 0.000 1.474 164 H HN 0.711 nan 8.280 nan 0.000 0.596 165 W N 1.922 122.887 121.300 -0.558 0.000 2.937 165 W HA 0.160 4.821 4.660 0.002 0.000 0.245 165 W C -0.399 175.966 176.519 -0.255 0.000 1.306 165 W CA 0.383 57.531 57.345 -0.329 0.000 1.470 165 W CB -0.727 28.563 29.460 -0.283 0.000 1.132 165 W HN 0.583 nan 8.180 nan 0.000 0.675 166 T N -4.326 110.007 114.554 -0.369 0.000 2.896 166 T HA 0.556 4.912 4.350 0.011 0.000 0.297 166 T C 0.844 175.534 174.700 -0.016 0.000 1.108 166 T CA -0.279 61.777 62.100 -0.073 0.000 1.004 166 T CB 1.215 70.078 68.868 -0.007 0.000 1.159 166 T HN 0.802 nan 8.240 nan 0.000 0.499 167 G N -0.059 108.751 108.800 0.015 0.000 2.155 167 G HA2 0.184 4.151 3.960 0.011 0.000 0.257 167 G HA3 0.184 4.151 3.960 0.011 0.000 0.257 167 G C 0.656 175.550 174.900 -0.010 0.000 0.983 167 G CA 1.136 46.245 45.100 0.014 0.000 0.676 167 G HN 2.409 nan 8.290 nan 0.000 0.528 171 R N 2.571 122.697 120.500 -0.622 0.000 2.254 171 R HA 0.694 5.041 4.340 0.011 0.000 0.318 171 R C -0.974 174.838 176.300 -0.814 0.000 1.031 171 R CA -0.532 55.069 56.100 -0.832 0.000 0.905 171 R CB 1.917 31.411 30.300 -1.344 0.000 1.050 171 R HN 0.457 nan 8.270 nan 0.000 0.456 172 V N 5.844 125.463 119.914 -0.491 0.000 2.326 172 V HA 0.264 4.390 4.120 0.011 0.000 0.281 172 V C -1.875 174.085 176.094 -0.224 0.000 1.015 172 V CA -1.889 60.194 62.300 -0.363 0.000 0.823 172 V CB 1.363 33.030 31.823 -0.260 0.000 1.009 172 V HN 0.683 nan 8.190 nan 0.000 0.436 173 P HA 0.393 nan 4.420 nan 0.000 0.281 173 P C -1.529 175.851 177.300 0.132 0.000 1.249 173 P CA -0.292 62.825 63.100 0.028 0.000 0.810 173 P CB 1.204 32.982 31.700 0.130 0.000 1.008 174 Y N 1.271 121.578 120.300 0.011 0.000 2.536 174 Y HA 0.586 5.135 4.550 -0.002 0.000 0.347 174 Y C 0.229 176.197 175.900 0.113 0.000 1.000 174 Y CA -1.223 56.903 58.100 0.043 0.000 1.051 174 Y CB 1.002 39.470 38.460 0.013 0.000 1.259 174 Y HN 0.141 nan 8.280 nan 0.000 0.468 175 L N -1.517 119.856 121.223 0.250 0.000 2.966 175 L HA 0.530 4.876 4.340 0.011 0.000 0.262 175 L C -0.751 176.362 176.870 0.405 0.000 1.165 175 L CA -0.655 54.334 54.840 0.248 0.000 0.978 175 L CB -0.134 42.107 42.059 0.303 0.000 1.337 175 L HN 0.715 nan 8.230 nan 0.000 0.563 176 W N 0.273 121.671 121.300 0.163 0.000 3.372 176 W HA 0.657 5.326 4.660 0.014 0.000 0.315 176 W C -1.308 175.271 176.519 0.099 0.000 1.223 176 W CA -0.347 57.087 57.345 0.148 0.000 1.202 176 W CB 1.330 30.658 29.460 -0.220 0.000 1.367 176 W HN 0.074 nan 8.180 nan 0.000 0.531 177 E N 3.218 123.213 120.200 -0.343 0.000 2.343 177 E HA 0.130 4.486 4.350 0.011 0.000 0.278 177 E C 0.169 176.163 176.600 -1.011 0.000 0.910 177 E CA -0.330 55.837 56.400 -0.387 0.000 0.757 177 E CB 1.699 31.409 29.700 0.017 0.000 1.218 177 E HN 0.538 nan 8.360 nan 0.000 0.435 178 D N 3.247 123.238 120.400 -0.682 0.000 2.084 178 D HA -0.248 4.398 4.640 0.011 0.000 0.194 178 D C 1.144 177.251 176.300 -0.323 0.000 0.990 178 D CA 2.034 55.767 54.000 -0.444 0.000 0.826 178 D CB -0.288 40.593 40.800 0.136 0.000 0.971 178 D HN 0.610 nan 8.370 nan 0.000 0.453 179 D N 0.947 121.197 120.400 -0.251 0.000 2.178 179 D HA -0.128 4.518 4.640 0.011 0.000 0.202 179 D C 2.134 178.236 176.300 -0.331 0.000 0.974 179 D CA 0.641 54.439 54.000 -0.337 0.000 0.841 179 D CB -0.724 39.891 40.800 -0.307 0.000 0.953 179 D HN 0.305 nan 8.370 nan 0.000 0.478 180 V N 1.096 120.798 119.914 -0.353 0.000 2.515 180 V HA -0.150 3.977 4.120 0.011 0.000 0.250 180 V C 2.774 178.476 176.094 -0.654 0.000 1.058 180 V CA 1.549 63.573 62.300 -0.460 0.000 1.064 180 V CB -0.871 30.757 31.823 -0.325 0.000 0.675 180 V HN 0.380 nan 8.190 nan 0.000 0.461 181 A N -0.777 121.663 122.820 -0.634 0.000 1.902 181 A HA -0.244 4.082 4.320 0.011 0.000 0.217 181 A C 2.378 179.749 177.584 -0.355 0.000 1.181 181 A CA 2.156 53.872 52.037 -0.535 0.000 0.623 181 A CB -1.051 17.593 19.000 -0.594 0.000 0.818 181 A HN 0.595 nan 8.150 nan 0.000 0.443 182 C N -0.744 118.446 119.300 -0.184 0.000 2.432 182 C HA -0.077 4.390 4.460 0.011 0.000 0.277 182 C C 2.621 177.490 174.990 -0.202 0.000 1.249 182 C CA 1.056 60.031 59.018 -0.072 0.000 1.725 182 C CB -1.600 26.101 27.740 -0.065 0.000 2.028 182 C HN 0.626 nan 8.230 nan 0.000 0.477 183 L N -1.047 119.974 121.223 -0.335 0.000 2.083 183 L HA -0.157 4.190 4.340 0.011 0.000 0.209 183 L C 2.135 178.735 176.870 -0.450 0.000 1.083 183 L CA 1.606 56.210 54.840 -0.393 0.000 0.752 183 L CB -0.552 41.205 42.059 -0.503 0.000 0.899 183 L HN 0.341 nan 8.230 nan 0.000 0.433 184 Y N -0.980 118.945 120.300 -0.625 0.000 2.490 184 Y HA -0.027 4.527 4.550 0.006 0.000 0.281 184 Y C 0.723 176.331 175.900 -0.486 0.000 1.174 184 Y CA -0.131 57.540 58.100 -0.716 0.000 1.295 184 Y CB -0.234 37.335 38.460 -1.484 0.000 1.062 184 Y HN 0.145 nan 8.280 nan 0.000 0.522 185 D N -1.262 119.023 120.400 -0.191 0.000 2.800 185 D HA -0.197 4.449 4.640 0.011 0.000 0.232 185 D C -0.704 175.656 176.300 0.100 0.000 1.137 185 D CA 0.284 54.269 54.000 -0.025 0.000 0.718 185 D CB -0.938 39.875 40.800 0.022 0.000 1.084 185 D HN 0.140 nan 8.370 nan 0.000 0.432 186 W N 1.029 122.319 121.300 -0.016 0.000 2.150 186 W HA 0.336 5.000 4.660 0.006 0.000 0.341 186 W C 1.245 177.648 176.519 -0.193 0.000 1.276 186 W CA -0.457 56.867 57.345 -0.036 0.000 1.238 186 W CB -0.016 29.512 29.460 0.113 0.000 1.128 186 W HN 0.051 nan 8.180 nan 0.000 0.581 187 E N 1.081 121.324 120.200 0.072 0.000 2.313 187 E HA 0.126 4.483 4.350 0.011 0.000 0.276 187 E C 0.115 176.783 176.600 0.114 0.000 1.031 187 E CA -0.257 56.186 56.400 0.071 0.000 0.857 187 E CB 0.664 30.404 29.700 0.068 0.000 1.040 187 E HN 0.237 nan 8.360 nan 0.000 0.408 188 F N 0.907 121.085 119.950 0.379 0.000 2.746 188 F HA 0.027 4.559 4.527 0.010 0.000 0.297 188 F C 1.083 177.145 175.800 0.436 0.000 1.113 188 F CA -0.020 58.242 58.000 0.435 0.000 1.367 188 F CB 0.431 39.620 39.000 0.314 0.000 1.111 188 F HN 0.371 nan 8.300 nan 0.000 0.590 189 D N -1.457 119.213 120.400 0.450 0.000 2.696 189 D HA 0.108 4.755 4.640 0.011 0.000 0.269 189 D C 0.319 176.760 176.300 0.234 0.000 1.319 189 D CA 0.008 54.195 54.000 0.312 0.000 0.826 189 D CB -0.379 40.572 40.800 0.252 0.000 1.086 189 D HN -0.092 nan 8.370 nan 0.000 0.481 190 S N 0.080 115.928 115.700 0.246 0.000 2.585 190 S HA 0.195 4.672 4.470 0.011 0.000 0.273 190 S C 1.460 176.125 174.600 0.109 0.000 1.339 190 S CA 0.170 58.458 58.200 0.147 0.000 1.028 190 S CB 0.798 64.044 63.200 0.078 0.000 0.906 190 S HN 0.361 nan 8.310 nan 0.000 0.528 191 T N 1.556 116.218 114.554 0.179 0.000 3.129 191 T HA 0.264 4.620 4.350 0.011 0.000 0.251 191 T C 0.088 174.920 174.700 0.219 0.000 1.117 191 T CA -0.145 62.062 62.100 0.179 0.000 1.034 191 T CB -0.833 68.150 68.868 0.192 0.000 0.968 191 T HN 0.570 nan 8.240 nan 0.000 0.526 192 F N -1.378 118.544 119.950 -0.047 0.000 2.662 192 F HA 0.684 5.218 4.527 0.012 0.000 0.312 192 F C -1.568 174.060 175.800 -0.287 0.000 1.113 192 F CA -1.966 55.944 58.000 -0.151 0.000 0.951 192 F CB 0.649 39.579 39.000 -0.117 0.000 1.344 192 F HN -0.319 nan 8.300 nan 0.000 0.462 193 D N 2.536 122.637 120.400 -0.499 0.000 2.508 193 D HA 0.067 4.714 4.640 0.011 0.000 0.224 193 D C 0.961 176.524 176.300 -1.229 0.000 1.171 193 D CA 0.112 53.432 54.000 -1.134 0.000 1.006 193 D CB -0.221 39.825 40.800 -1.258 0.000 1.073 193 D HN 0.680 nan 8.370 nan 0.000 0.513 194 Y N 0.131 119.724 120.300 -1.179 0.000 2.315 194 Y HA -0.161 4.395 4.550 0.009 0.000 0.288 194 Y C 1.917 177.359 175.900 -0.762 0.000 1.154 194 Y CA 0.533 58.086 58.100 -0.911 0.000 1.229 194 Y CB -0.798 37.050 38.460 -1.021 0.000 0.980 194 Y HN 0.421 nan 8.280 nan 0.000 0.540 195 W N -0.964 119.859 121.300 -0.795 0.000 3.003 195 W HA 0.140 4.809 4.660 0.014 0.000 0.257 195 W C -0.106 176.370 176.519 -0.070 0.000 1.308 195 W CA -0.851 56.185 57.345 -0.516 0.000 1.529 195 W CB -1.360 27.622 29.460 -0.797 0.000 1.115 195 W HN 0.046 nan 8.180 nan 0.000 0.659 196 Y N 4.191 124.053 120.300 -0.731 0.000 2.526 196 Y HA 0.103 4.660 4.550 0.011 0.000 0.330 196 Y C 0.266 176.118 175.900 -0.079 0.000 1.156 196 Y CA 0.349 58.162 58.100 -0.479 0.000 1.419 196 Y CB 0.529 38.489 38.460 -0.832 0.000 1.250 196 Y HN 0.009 nan 8.280 nan 0.000 0.540 197 Q N 8.959 128.387 119.800 -0.619 0.000 2.394 197 Q HA 0.223 4.569 4.340 0.011 0.000 0.259 197 Q C -1.981 173.521 176.000 -0.829 0.000 1.021 197 Q CA -2.019 53.499 55.803 -0.474 0.000 0.805 197 Q CB 1.616 30.284 28.738 -0.116 0.000 1.226 197 Q HN 0.537 nan 8.270 nan 0.000 0.476 198 P HA -0.154 nan 4.420 nan 0.000 0.226 198 P C 0.180 177.421 177.300 -0.097 0.000 1.153 198 P CA 1.195 64.116 63.100 -0.297 0.000 0.777 198 P CB 0.323 32.035 31.700 0.020 0.000 0.794 199 D N -1.514 118.839 120.400 -0.078 0.000 2.402 199 D HA 0.259 4.905 4.640 0.011 0.000 0.216 199 D C 0.957 177.308 176.300 0.085 0.000 1.128 199 D CA -0.324 53.685 54.000 0.015 0.000 0.833 199 D CB 0.017 40.832 40.800 0.024 0.000 0.971 199 D HN 0.066 nan 8.370 nan 0.000 0.503 200 G N -0.242 108.608 108.800 0.084 0.000 2.866 200 G HA2 0.537 4.504 3.960 0.011 0.000 0.289 200 G HA3 0.537 4.504 3.960 0.011 0.000 0.289 200 G C -1.356 173.716 174.900 0.287 0.000 1.396 200 G CA -0.998 44.226 45.100 0.207 0.000 0.848 200 G HN 0.180 nan 8.290 nan 0.000 0.515 201 I N 0.688 121.445 120.570 0.312 0.000 2.428 201 I HA 0.304 4.481 4.170 0.011 0.000 0.289 201 I C -0.737 175.532 176.117 0.253 0.000 1.019 201 I CA -0.931 60.555 61.300 0.310 0.000 1.351 201 I CB 0.823 38.854 38.000 0.052 0.000 1.412 201 I HN 0.287 nan 8.210 nan 0.000 0.513 202 N N 7.469 126.383 118.700 0.356 0.000 2.706 202 N HA 0.245 4.991 4.740 0.011 0.000 0.240 202 N C -1.258 174.449 175.510 0.329 0.000 1.039 202 N CA -0.328 52.933 53.050 0.352 0.000 0.888 202 N CB 1.795 40.568 38.487 0.477 0.000 1.128 202 N HN 0.226 nan 8.380 nan 0.000 0.512 203 V N 2.900 122.954 119.914 0.233 0.000 2.398 203 V HA 0.486 4.613 4.120 0.011 0.000 0.286 203 V C 0.027 176.207 176.094 0.143 0.000 1.026 203 V CA -0.649 61.762 62.300 0.185 0.000 0.868 203 V CB 1.379 33.263 31.823 0.101 0.000 0.982 203 V HN 0.359 nan 8.190 nan 0.000 0.443 204 L N 3.890 125.132 121.223 0.032 0.000 2.342 204 L HA 0.662 5.008 4.340 0.011 0.000 0.271 204 L C -0.496 176.299 176.870 -0.125 0.000 1.008 204 L CA -0.233 54.600 54.840 -0.011 0.000 0.818 204 L CB 1.902 43.852 42.059 -0.181 0.000 1.296 204 L HN 0.564 nan 8.230 nan 0.000 0.427 205 D N 1.232 121.541 120.400 -0.152 0.000 2.408 205 D HA 0.511 5.157 4.640 0.011 0.000 0.243 205 D C -1.428 174.623 176.300 -0.416 0.000 1.075 205 D CA -0.113 53.688 54.000 -0.332 0.000 0.832 205 D CB 0.791 41.395 40.800 -0.328 0.000 1.162 205 D HN 0.116 nan 8.370 nan 0.000 0.515 206 F N 1.713 121.414 119.950 -0.415 0.000 2.538 206 F HA 0.430 4.966 4.527 0.015 0.000 0.325 206 F C 0.209 175.845 175.800 -0.274 0.000 1.066 206 F CA -0.798 57.092 58.000 -0.183 0.000 0.946 206 F CB 1.630 40.560 39.000 -0.117 0.000 1.199 206 F HN 0.283 nan 8.300 nan 0.000 0.473 207 H N 2.118 121.392 119.070 0.340 0.000 2.459 207 H HA 0.288 4.848 4.556 0.006 0.000 0.332 207 H C -1.964 173.501 175.328 0.228 0.000 1.094 207 H CA -1.808 54.367 56.048 0.211 0.000 1.224 207 H CB 1.306 31.113 29.762 0.075 0.000 1.449 207 H HN 0.244 nan 8.280 nan 0.000 0.484 208 P HA -0.233 nan 4.420 nan 0.000 0.216 208 P C 1.524 178.902 177.300 0.131 0.000 1.154 208 P CA 1.036 64.250 63.100 0.190 0.000 0.865 208 P CB 0.277 32.045 31.700 0.114 0.000 0.789 209 I N -1.195 119.384 120.570 0.016 0.000 2.208 209 I HA -0.251 3.925 4.170 0.011 0.000 0.245 209 I C 2.066 178.176 176.117 -0.011 0.000 1.097 209 I CA 1.912 63.152 61.300 -0.100 0.000 1.363 209 I CB -0.784 37.062 38.000 -0.257 0.000 1.051 209 I HN 0.052 nan 8.210 nan 0.000 0.413 210 H N -0.751 118.427 119.070 0.180 0.000 2.436 210 H HA 0.095 4.656 4.556 0.009 0.000 0.294 210 H C 2.435 177.891 175.328 0.213 0.000 1.048 210 H CA 1.502 57.654 56.048 0.172 0.000 1.353 210 H CB -0.512 29.345 29.762 0.158 0.000 1.414 210 H HN 0.236 nan 8.280 nan 0.000 0.536 211 V N 0.800 120.930 119.914 0.359 0.000 2.358 211 V HA -0.212 3.915 4.120 0.011 0.000 0.246 211 V C 1.417 177.634 176.094 0.205 0.000 1.047 211 V CA 1.057 63.521 62.300 0.274 0.000 1.035 211 V CB -0.656 31.310 31.823 0.238 0.000 0.658 211 V HN 0.243 nan 8.190 nan 0.000 0.452 215 T N 1.110 115.696 114.554 0.053 0.000 2.871 215 T HA 0.025 4.382 4.350 0.011 0.000 0.296 215 T C 1.320 175.817 174.700 -0.338 0.000 0.998 215 T CA 0.383 62.466 62.100 -0.028 0.000 1.162 215 T CB 0.779 69.664 68.868 0.028 0.000 0.947 215 T HN 0.363 nan 8.240 nan 0.000 0.536 216 E N 1.419 121.477 120.200 -0.237 0.000 2.490 216 E HA 0.077 4.434 4.350 0.011 0.000 0.209 216 E C 0.284 176.889 176.600 0.010 0.000 0.971 216 E CA -0.238 55.998 56.400 -0.273 0.000 0.988 216 E CB 0.471 30.115 29.700 -0.094 0.000 1.029 216 E HN 0.528 nan 8.360 nan 0.000 0.496 217 S N 0.162 115.871 115.700 0.015 0.000 2.543 217 S HA 0.395 4.871 4.470 0.011 0.000 0.271 217 S C 0.502 175.135 174.600 0.055 0.000 1.148 217 S CA -0.818 57.413 58.200 0.052 0.000 0.914 217 S CB 0.928 64.176 63.200 0.080 0.000 1.096 217 S HN 0.079 nan 8.310 nan 0.000 0.471 218 L N 1.251 122.491 121.223 0.028 0.000 2.456 218 L HA 0.027 4.374 4.340 0.011 0.000 0.224 218 L C 2.697 179.671 176.870 0.173 0.000 1.148 218 L CA 0.693 55.580 54.840 0.079 0.000 0.825 218 L CB -0.426 41.636 42.059 0.005 0.000 0.937 218 L HN 0.702 nan 8.230 nan 0.000 0.450 219 R N 0.807 121.382 120.500 0.125 0.000 2.115 219 R HA -0.138 4.209 4.340 0.011 0.000 0.230 219 R C 2.304 178.702 176.300 0.164 0.000 1.111 219 R CA 1.282 57.459 56.100 0.127 0.000 0.976 219 R CB -0.357 30.002 30.300 0.099 0.000 0.870 219 R HN 0.210 nan 8.270 nan 0.000 0.445 220 R N -1.100 119.518 120.500 0.198 0.000 2.081 220 R HA -0.208 4.139 4.340 0.011 0.000 0.235 220 R C 1.967 178.398 176.300 0.218 0.000 1.131 220 R CA 1.818 58.071 56.100 0.255 0.000 0.960 220 R CB -0.568 29.892 30.300 0.267 0.000 0.856 220 R HN 0.365 nan 8.270 nan 0.000 0.436 221 Y N 1.641 122.020 120.300 0.132 0.000 2.145 221 Y HA -0.193 4.366 4.550 0.013 0.000 0.286 221 Y C 2.066 178.056 175.900 0.150 0.000 1.145 221 Y CA 1.831 60.027 58.100 0.161 0.000 1.148 221 Y CB -0.003 38.581 38.460 0.208 0.000 0.981 221 Y HN 0.100 nan 8.280 nan 0.000 0.507 222 E N 0.163 120.410 120.200 0.079 0.000 2.072 222 E HA -0.174 4.183 4.350 0.011 0.000 0.191 222 E C 1.772 178.278 176.600 -0.156 0.000 0.985 222 E CA 1.346 57.705 56.400 -0.068 0.000 0.801 222 E CB -0.376 29.357 29.700 0.056 0.000 0.750 222 E HN 0.591 nan 8.360 nan 0.000 0.452 223 D N 0.422 120.772 120.400 -0.083 0.000 2.218 223 D HA -0.091 4.556 4.640 0.011 0.000 0.204 223 D C 1.722 177.766 176.300 -0.427 0.000 0.976 223 D CA 1.247 55.189 54.000 -0.097 0.000 0.853 223 D CB -0.142 40.746 40.800 0.146 0.000 0.939 223 D HN 0.145 nan 8.370 nan 0.000 0.481 224 S N -0.574 114.695 115.700 -0.718 0.000 2.577 224 S HA 0.161 4.638 4.470 0.011 0.000 0.219 224 S C 1.559 175.575 174.600 -0.973 0.000 0.962 224 S CA -0.461 57.012 58.200 -1.212 0.000 0.921 224 S CB 0.291 62.748 63.200 -1.238 0.000 0.789 224 S HN 0.081 nan 8.310 nan 0.000 0.497 225 R N 1.622 121.566 120.500 -0.927 0.000 2.119 225 R HA -0.091 4.256 4.340 0.011 0.000 0.246 225 R C 1.515 177.297 176.300 -0.863 0.000 1.146 225 R CA 1.666 57.047 56.100 -1.198 0.000 0.962 225 R CB -0.299 29.631 30.300 -0.618 0.000 0.863 225 R HN 0.445 nan 8.270 nan 0.000 0.442 226 E N 0.181 120.073 120.200 -0.512 0.000 2.418 226 E HA -0.083 4.274 4.350 0.011 0.000 0.197 226 E C 1.609 178.066 176.600 -0.238 0.000 1.026 226 E CA 0.927 57.146 56.400 -0.302 0.000 0.862 226 E CB 0.249 29.841 29.700 -0.180 0.000 0.799 226 E HN 0.360 nan 8.360 nan 0.000 0.518 227 V N -3.514 116.216 119.914 -0.306 0.000 3.427 227 V HA 0.179 4.306 4.120 0.011 0.000 0.305 227 V C 1.356 177.457 176.094 0.012 0.000 1.412 227 V CA -0.115 62.120 62.300 -0.109 0.000 1.086 227 V CB -0.773 31.028 31.823 -0.037 0.000 0.964 227 V HN 0.128 nan 8.190 nan 0.000 0.439 228 H N 1.543 120.535 119.070 -0.130 0.000 2.518 228 H HA 0.084 4.646 4.556 0.011 0.000 0.292 228 H C 1.571 176.898 175.328 -0.002 0.000 1.068 228 H CA 1.307 57.298 56.048 -0.095 0.000 1.275 228 H CB 0.286 29.955 29.762 -0.155 0.000 1.375 228 H HN 0.441 nan 8.280 nan 0.000 0.563 229 R N 0.495 121.098 120.500 0.172 0.000 2.577 229 R HA 0.085 4.432 4.340 0.011 0.000 0.344 229 R C -0.116 176.351 176.300 0.278 0.000 1.037 229 R CA -0.237 56.009 56.100 0.244 0.000 1.102 229 R CB 0.460 30.829 30.300 0.114 0.000 1.313 229 R HN 0.055 nan 8.270 nan 0.000 0.561 230 N N 2.436 121.260 118.700 0.206 0.000 2.527 230 N HA 0.124 4.871 4.740 0.011 0.000 0.236 230 N C -1.829 173.561 175.510 -0.200 0.000 0.999 230 N CA -2.194 50.867 53.050 0.019 0.000 0.935 230 N CB 1.470 39.981 38.487 0.041 0.000 1.132 230 N HN -0.058 nan 8.380 nan 0.000 0.511 231 P HA -0.060 nan 4.420 nan 0.000 0.230 231 P C 1.048 178.080 177.300 -0.446 0.000 1.158 231 P CA 0.524 62.896 63.100 -1.212 0.000 0.769 231 P CB 0.786 31.798 31.700 -1.146 0.000 0.807 232 V N 0.352 120.144 119.914 -0.205 0.000 2.492 232 V HA -0.045 4.082 4.120 0.011 0.000 0.241 232 V C 1.930 178.043 176.094 0.031 0.000 1.041 232 V CA 1.890 64.151 62.300 -0.065 0.000 1.057 232 V CB -0.842 30.955 31.823 -0.043 0.000 0.711 232 V HN 0.008 nan 8.190 nan 0.000 0.468 233 D N -0.273 120.172 120.400 0.074 0.000 2.271 233 D HA 0.001 4.648 4.640 0.011 0.000 0.206 233 D C 1.779 178.278 176.300 0.332 0.000 0.967 233 D CA 0.337 54.446 54.000 0.181 0.000 0.867 233 D CB 0.033 40.952 40.800 0.197 0.000 0.960 233 D HN 0.218 nan 8.370 nan 0.000 0.509 234 L N 0.811 122.232 121.223 0.329 0.000 2.079 234 L HA -0.093 4.254 4.340 0.011 0.000 0.210 234 L C 1.893 179.115 176.870 0.587 0.000 1.081 234 L CA 1.079 56.207 54.840 0.480 0.000 0.752 234 L CB -0.482 41.860 42.059 0.471 0.000 0.896 234 L HN -0.022 nan 8.230 nan 0.000 0.433 235 I N -0.417 120.454 120.570 0.502 0.000 2.454 235 I HA -0.258 3.919 4.170 0.011 0.000 0.254 235 I C 2.466 178.725 176.117 0.237 0.000 1.156 235 I CA 1.363 62.878 61.300 0.358 0.000 1.433 235 I CB -0.449 37.694 38.000 0.240 0.000 1.082 235 I HN 0.260 nan 8.210 nan 0.000 0.432 236 R N -1.114 119.525 120.500 0.231 0.000 2.189 236 R HA -0.161 4.186 4.340 0.011 0.000 0.223 236 R C 1.413 177.725 176.300 0.020 0.000 1.092 236 R CA 1.531 57.676 56.100 0.076 0.000 0.989 236 R CB -0.416 29.881 30.300 -0.005 0.000 0.876 236 R HN 0.434 nan 8.270 nan 0.000 0.457 237 W N 0.987 122.360 121.300 0.122 0.000 3.256 237 W HA 0.150 4.818 4.660 0.013 0.000 0.269 237 W C 0.653 177.241 176.519 0.116 0.000 1.310 237 W CA -0.611 56.808 57.345 0.123 0.000 1.673 237 W CB 0.116 29.671 29.460 0.159 0.000 1.115 237 W HN -0.137 nan 8.180 nan 0.000 0.686 238 R N 2.624 123.285 120.500 0.269 0.000 2.421 238 R HA -0.035 4.312 4.340 0.011 0.000 0.305 238 R C 0.375 176.744 176.300 0.115 0.000 1.039 238 R CA -0.254 55.943 56.100 0.161 0.000 1.003 238 R CB 0.020 30.352 30.300 0.052 0.000 0.959 238 R HN -0.140 nan 8.270 nan 0.000 0.427 239 N N 2.273 121.043 118.700 0.116 0.000 2.454 239 N HA -0.082 4.665 4.740 0.011 0.000 0.260 239 N C 0.519 176.063 175.510 0.057 0.000 1.218 239 N CA 0.544 53.644 53.050 0.083 0.000 0.904 239 N CB 1.207 39.737 38.487 0.072 0.000 1.065 239 N HN 0.650 nan 8.380 nan 0.000 0.462 240 T N -0.688 113.895 114.554 0.049 0.000 3.081 240 T HA 0.198 4.555 4.350 0.011 0.000 0.250 240 T C 0.718 175.448 174.700 0.051 0.000 1.100 240 T CA -0.071 62.054 62.100 0.041 0.000 1.038 240 T CB -0.068 68.818 68.868 0.030 0.000 0.962 240 T HN 0.261 nan 8.240 nan 0.000 0.516 241 S N 1.261 116.997 115.700 0.060 0.000 2.623 241 S HA 0.742 5.219 4.470 0.011 0.000 0.278 241 S C 0.594 175.247 174.600 0.088 0.000 1.148 241 S CA -0.606 57.639 58.200 0.076 0.000 1.028 241 S CB 0.459 63.708 63.200 0.082 0.000 1.145 241 S HN 0.685 nan 8.310 nan 0.000 0.523 242 A N -0.256 122.639 122.820 0.125 0.000 2.462 242 A HA 0.606 4.933 4.320 0.011 0.000 0.243 242 A C 0.615 178.263 177.584 0.107 0.000 1.076 242 A CA 0.431 52.571 52.037 0.172 0.000 0.773 242 A CB -0.624 18.531 19.000 0.259 0.000 1.010 242 A HN 0.996 nan 8.150 nan 0.000 0.493 243 G N -0.439 108.391 108.800 0.049 0.000 2.664 243 G HA2 0.405 4.372 3.960 0.011 0.000 0.303 243 G HA3 0.405 4.372 3.960 0.011 0.000 0.303 243 G C 0.718 175.490 174.900 -0.214 0.000 1.243 243 G CA 0.432 45.305 45.100 -0.378 0.000 0.826 243 G HN 0.635 nan 8.290 nan 0.000 0.498 244 S N -0.676 114.837 115.700 -0.312 0.000 2.383 244 S HA -0.121 4.355 4.470 0.011 0.000 0.229 244 S C 2.224 177.079 174.600 0.425 0.000 1.030 244 S CA 1.668 60.036 58.200 0.280 0.000 1.002 244 S CB -0.205 63.188 63.200 0.322 0.000 0.829 244 S HN 0.514 nan 8.310 nan 0.000 0.467 245 R N 0.809 121.448 120.500 0.232 0.000 2.062 245 R HA -0.105 4.242 4.340 0.011 0.000 0.229 245 R C 2.559 178.960 176.300 0.168 0.000 1.128 245 R CA 1.857 58.060 56.100 0.172 0.000 0.960 245 R CB -0.645 29.713 30.300 0.096 0.000 0.855 245 R HN 0.594 nan 8.270 nan 0.000 0.432 246 T N -1.565 113.099 114.554 0.182 0.000 2.867 246 T HA -0.150 4.207 4.350 0.011 0.000 0.268 246 T C 1.713 176.559 174.700 0.243 0.000 1.057 246 T CA 0.989 63.192 62.100 0.172 0.000 1.136 246 T CB -0.491 68.472 68.868 0.158 0.000 0.874 246 T HN 0.301 nan 8.240 nan 0.000 0.466 247 F N 1.709 121.789 119.950 0.218 0.000 2.102 247 F HA 0.060 4.594 4.527 0.012 0.000 0.298 247 F C 1.972 177.841 175.800 0.115 0.000 1.105 247 F CA 1.067 59.205 58.000 0.231 0.000 1.239 247 F CB -0.470 38.799 39.000 0.448 0.000 0.991 247 F HN 0.152 nan 8.300 nan 0.000 0.474 248 L N 0.799 122.198 121.223 0.293 0.000 2.056 248 L HA -0.194 4.153 4.340 0.011 0.000 0.207 248 L C 2.282 179.093 176.870 -0.098 0.000 1.078 248 L CA 1.848 56.655 54.840 -0.054 0.000 0.749 248 L CB -1.120 40.752 42.059 -0.312 0.000 0.901 248 L HN 0.280 nan 8.230 nan 0.000 0.433 249 Q N -1.030 118.754 119.800 -0.028 0.000 2.084 249 Q HA -0.176 4.171 4.340 0.011 0.000 0.202 249 Q C 2.216 178.187 176.000 -0.048 0.000 0.978 249 Q CA 1.957 57.738 55.803 -0.037 0.000 0.844 249 Q CB -0.186 28.550 28.738 -0.003 0.000 0.898 249 Q HN 0.539 nan 8.270 nan 0.000 0.426 250 S N 1.089 116.760 115.700 -0.049 0.000 2.368 250 S HA -0.114 4.363 4.470 0.011 0.000 0.224 250 S C 1.840 176.371 174.600 -0.115 0.000 1.029 250 S CA 0.798 58.955 58.200 -0.072 0.000 0.988 250 S CB -0.258 62.898 63.200 -0.074 0.000 0.838 250 S HN 0.368 nan 8.310 nan 0.000 0.462 251 L N 1.309 122.421 121.223 -0.186 0.000 2.046 251 L HA -0.099 4.247 4.340 0.011 0.000 0.208 251 L C 2.008 178.887 176.870 0.015 0.000 1.077 251 L CA 1.373 56.129 54.840 -0.139 0.000 0.747 251 L CB -0.280 41.648 42.059 -0.219 0.000 0.896 251 L HN 0.296 nan 8.230 nan 0.000 0.432 252 L N -0.119 121.090 121.223 -0.023 0.000 2.017 252 L HA -0.187 4.160 4.340 0.011 0.000 0.208 252 L C 2.911 179.780 176.870 -0.002 0.000 1.073 252 L CA 1.248 56.070 54.840 -0.030 0.000 0.745 252 L CB -0.874 41.102 42.059 -0.138 0.000 0.894 252 L HN 0.359 nan 8.230 nan 0.000 0.432 253 A N 0.086 122.889 122.820 -0.027 0.000 1.908 253 A HA -0.217 4.110 4.320 0.011 0.000 0.218 253 A C 2.364 179.939 177.584 -0.014 0.000 1.181 253 A CA 1.613 53.637 52.037 -0.021 0.000 0.627 253 A CB -0.523 18.462 19.000 -0.025 0.000 0.818 253 A HN 0.337 nan 8.150 nan 0.000 0.445 254 R N -0.686 119.797 120.500 -0.028 0.000 2.189 254 R HA 0.003 4.349 4.340 0.011 0.000 0.223 254 R C 0.729 177.003 176.300 -0.043 0.000 1.092 254 R CA 1.161 57.232 56.100 -0.048 0.000 0.989 254 R CB -0.091 30.152 30.300 -0.094 0.000 0.876 254 R HN 0.507 nan 8.270 nan 0.000 0.457 255 N N 0.379 119.090 118.700 0.019 0.000 2.171 255 N HA 0.091 4.838 4.740 0.011 0.000 0.212 255 N C 0.590 176.188 175.510 0.147 0.000 1.184 255 N CA 0.062 53.127 53.050 0.025 0.000 0.888 255 N CB 0.899 39.376 38.487 -0.017 0.000 1.038 255 N HN 0.209 nan 8.380 nan 0.000 0.517 256 I N 0.000 120.653 120.570 0.138 0.000 2.984 256 I HA 0.000 4.177 4.170 0.011 0.000 0.288 256 I CA 0.000 61.366 61.300 0.111 0.000 1.566 256 I CB 0.000 38.024 38.000 0.040 0.000 1.214 256 I HN 0.000 nan 8.210 nan 0.000 0.494