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 2xkp_1_F DATA FIRST_RESID 21 DATA SEQUENCE PLQIEQFERG KTIFFPGDPA ERVYLLVKGA VKLSRVYESG EEITVALLRE DATA SEQUENCE NSVFGVLSLL XXXRSDRFYH AVAFTPVQLF SVPIEFMQKA LIERPELANV DATA SEQUENCE MLQGLSSRIL QTEMMIETLA HRDMGSRLVS FLLILCRDFG IPSPDGITID DATA SEQUENCE LKLSHQAIAE AIGSTRVTVT RLLGDLRESK LIAIHKKRIT VFNPVALSQ 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.051 177.300 -0.415 0.000 1.155 21 P CA 0.000 62.899 63.100 -0.335 0.000 0.800 21 P CB 0.000 31.358 31.700 -0.570 0.000 0.726 22 L N 1.194 122.239 121.223 -0.296 0.000 2.492 22 L HA 0.624 4.964 4.340 0.000 0.000 0.258 22 L C 0.060 176.792 176.870 -0.229 0.000 1.028 22 L CA 0.093 54.751 54.840 -0.302 0.000 0.900 22 L CB 1.477 43.332 42.059 -0.341 0.000 1.191 22 L HN 0.243 nan 8.230 nan 0.000 0.459 23 Q N 4.254 123.954 119.800 -0.167 0.000 2.286 23 Q HA 0.572 4.912 4.340 0.000 0.000 0.257 23 Q C -0.547 175.419 176.000 -0.056 0.000 0.941 23 Q CA 0.118 55.866 55.803 -0.092 0.000 0.912 23 Q CB 1.196 29.910 28.738 -0.040 0.000 1.192 23 Q HN 0.670 nan 8.270 nan 0.000 0.410 24 I N 2.937 123.475 120.570 -0.054 0.000 2.337 24 I HA 0.220 4.390 4.170 0.000 0.000 0.285 24 I C -0.117 176.028 176.117 0.047 0.000 1.041 24 I CA -0.228 61.071 61.300 -0.001 0.000 1.199 24 I CB 1.116 39.072 38.000 -0.073 0.000 1.370 24 I HN 0.717 nan 8.210 nan 0.000 0.470 25 E N 5.601 125.880 120.200 0.131 0.000 2.179 25 E HA 0.566 4.916 4.350 0.000 0.000 0.275 25 E C -0.219 176.398 176.600 0.029 0.000 0.945 25 E CA -0.467 55.964 56.400 0.051 0.000 0.792 25 E CB 1.787 31.628 29.700 0.236 0.000 1.125 25 E HN 0.606 nan 8.360 nan 0.000 0.397 26 Q N 2.432 122.114 119.800 -0.197 0.000 2.306 26 Q HA 0.630 4.970 4.340 0.000 0.000 0.265 26 Q C -1.238 174.490 176.000 -0.453 0.000 1.022 26 Q CA -0.577 55.148 55.803 -0.130 0.000 0.853 26 Q CB 1.189 29.887 28.738 -0.067 0.000 1.327 26 Q HN 0.504 nan 8.270 nan 0.000 0.449 27 F N 0.463 120.435 119.950 0.037 0.000 2.536 27 F HA 0.346 4.873 4.527 0.000 0.000 0.322 27 F C 0.504 176.303 175.800 -0.000 0.000 1.144 27 F CA -0.826 57.182 58.000 0.014 0.000 0.924 27 F CB 2.423 41.418 39.000 -0.008 0.000 1.181 27 F HN 0.788 nan 8.300 nan 0.000 0.438 28 E N 2.683 122.960 120.200 0.128 0.000 2.418 28 E HA 0.081 4.431 4.350 0.000 0.000 0.261 28 E C 0.304 176.943 176.600 0.066 0.000 1.070 28 E CA -0.432 56.010 56.400 0.070 0.000 0.931 28 E CB 0.753 30.480 29.700 0.044 0.000 0.954 28 E HN 0.539 nan 8.360 nan 0.000 0.439 29 R N 1.294 121.806 120.500 0.020 0.000 2.640 29 R HA -0.004 4.336 4.340 0.000 0.000 0.270 29 R C 0.827 177.119 176.300 -0.013 0.000 1.024 29 R CA 1.310 57.400 56.100 -0.016 0.000 1.085 29 R CB 0.033 30.298 30.300 -0.058 0.000 0.963 29 R HN 0.835 nan 8.270 nan 0.000 0.426 30 G N 2.210 110.992 108.800 -0.030 0.000 2.212 30 G HA2 -0.292 3.668 3.960 0.000 0.000 0.266 30 G HA3 -0.292 3.668 3.960 0.000 0.000 0.266 30 G C -0.187 174.712 174.900 -0.002 0.000 0.978 30 G CA 0.598 45.689 45.100 -0.015 0.000 0.632 30 G HN 0.466 nan 8.290 nan 0.000 0.537 31 K N 1.156 121.563 120.400 0.012 0.000 2.154 31 K HA 0.626 4.946 4.320 0.000 0.000 0.264 31 K C 0.716 177.257 176.600 -0.099 0.000 1.008 31 K CA 0.005 56.316 56.287 0.039 0.000 0.937 31 K CB 0.594 33.189 32.500 0.159 0.000 1.002 31 K HN 0.092 nan 8.250 nan 0.000 0.469 32 T N 2.407 116.888 114.554 -0.122 0.000 2.869 32 T HA 0.256 4.606 4.350 0.000 0.000 0.295 32 T C 1.499 175.934 174.700 -0.442 0.000 0.987 32 T CA -0.258 61.592 62.100 -0.417 0.000 1.109 32 T CB 0.365 68.853 68.868 -0.633 0.000 0.932 32 T HN 0.383 nan 8.240 nan 0.000 0.518 33 I N 1.546 121.650 120.570 -0.778 0.000 2.556 33 I HA 0.212 4.382 4.170 0.000 0.000 0.251 33 I C 0.100 175.974 176.117 -0.405 0.000 1.105 33 I CA 0.500 61.249 61.300 -0.917 0.000 1.436 33 I CB 0.207 37.485 38.000 -1.203 0.000 1.139 33 I HN 0.574 nan 8.210 nan 0.000 0.438 34 F N -1.223 118.508 119.950 -0.366 0.000 2.626 34 F HA 0.653 5.180 4.527 0.000 0.000 0.311 34 F C -1.176 174.477 175.800 -0.245 0.000 1.088 34 F CA -2.030 55.866 58.000 -0.174 0.000 0.949 34 F CB 0.427 39.433 39.000 0.010 0.000 1.322 34 F HN -0.323 nan 8.300 nan 0.000 0.461 35 F N 0.491 120.720 119.950 0.466 0.000 2.440 35 F HA 0.721 5.248 4.527 0.000 0.000 0.328 35 F C -2.241 173.743 175.800 0.307 0.000 1.070 35 F CA -2.482 55.744 58.000 0.376 0.000 1.011 35 F CB 1.135 40.250 39.000 0.192 0.000 1.226 35 F HN 0.197 nan 8.300 nan 0.000 0.491 36 P HA 0.160 nan 4.420 nan 0.000 0.269 36 P C 0.658 178.018 177.300 0.099 0.000 1.215 36 P CA 0.923 64.139 63.100 0.194 0.000 0.780 36 P CB 0.656 32.435 31.700 0.131 0.000 0.898 37 G N 0.838 109.619 108.800 -0.030 0.000 2.284 37 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 37 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 37 G C 0.095 174.985 174.900 -0.017 0.000 0.997 37 G CA 0.177 45.241 45.100 -0.060 0.000 0.621 37 G HN 0.521 nan 8.290 nan 0.000 0.534 38 D N 2.478 122.912 120.400 0.056 0.000 2.419 38 D HA 0.410 5.050 4.640 0.000 0.000 0.236 38 D C -1.626 174.672 176.300 -0.003 0.000 1.165 38 D CA -0.440 53.603 54.000 0.072 0.000 0.882 38 D CB 0.661 41.568 40.800 0.179 0.000 1.201 38 D HN 0.285 nan 8.370 nan 0.000 0.443 39 P HA 0.189 nan 4.420 nan 0.000 0.280 39 P C -1.121 176.163 177.300 -0.026 0.000 1.244 39 P CA -0.573 62.517 63.100 -0.017 0.000 0.784 39 P CB 0.783 32.485 31.700 0.004 0.000 0.913 40 A N 3.849 126.637 122.820 -0.052 0.000 2.899 40 A HA 0.039 4.359 4.320 0.000 0.000 0.287 40 A C 1.403 178.977 177.584 -0.016 0.000 1.715 40 A CA -0.015 51.989 52.037 -0.055 0.000 1.393 40 A CB -0.777 18.191 19.000 -0.053 0.000 1.070 40 A HN 0.476 nan 8.150 nan 0.000 0.587 41 E N 1.493 121.698 120.200 0.008 0.000 2.046 41 E HA -0.057 4.293 4.350 0.000 0.000 0.190 41 E C 0.690 177.272 176.600 -0.030 0.000 0.982 41 E CA 1.052 57.457 56.400 0.008 0.000 0.800 41 E CB 0.132 29.857 29.700 0.041 0.000 0.756 41 E HN 0.798 nan 8.360 nan 0.000 0.449 42 R N -0.861 119.601 120.500 -0.064 0.000 2.947 42 R HA 0.580 4.920 4.340 0.000 0.000 0.253 42 R C -0.862 175.313 176.300 -0.208 0.000 1.208 42 R CA -0.751 55.233 56.100 -0.192 0.000 1.012 42 R CB 1.582 31.645 30.300 -0.395 0.000 1.267 42 R HN -0.184 nan 8.270 nan 0.000 0.473 43 V N 0.964 120.711 119.914 -0.278 0.000 2.667 43 V HA 0.491 4.611 4.120 0.000 0.000 0.308 43 V C -1.319 174.521 176.094 -0.424 0.000 1.048 43 V CA -0.586 61.594 62.300 -0.200 0.000 0.928 43 V CB 1.567 33.355 31.823 -0.058 0.000 1.004 43 V HN 0.495 nan 8.190 nan 0.000 0.444 44 Y N 3.478 123.603 120.300 -0.292 0.000 2.485 44 Y HA 0.718 5.269 4.550 0.000 0.000 0.345 44 Y C -0.213 175.477 175.900 -0.350 0.000 0.998 44 Y CA -0.733 57.110 58.100 -0.428 0.000 1.059 44 Y CB 1.980 39.826 38.460 -1.024 0.000 1.234 44 Y HN 0.494 nan 8.280 nan 0.000 0.461 45 L N 4.083 125.294 121.223 -0.020 0.000 2.376 45 L HA 0.545 4.886 4.340 0.000 0.000 0.275 45 L C -1.658 175.214 176.870 0.004 0.000 0.987 45 L CA -1.140 53.684 54.840 -0.027 0.000 0.828 45 L CB 1.098 43.100 42.059 -0.095 0.000 1.249 45 L HN 0.637 nan 8.230 nan 0.000 0.409 46 L N 6.118 127.413 121.223 0.121 0.000 2.407 46 L HA 0.218 4.558 4.340 0.000 0.000 0.282 46 L C 0.321 177.180 176.870 -0.017 0.000 1.110 46 L CA 0.565 55.491 54.840 0.143 0.000 0.863 46 L CB 1.298 43.489 42.059 0.221 0.000 1.207 46 L HN 0.637 nan 8.230 nan 0.000 0.454 47 V N 3.997 123.859 119.914 -0.087 0.000 2.331 47 V HA 0.069 4.189 4.120 0.000 0.000 0.242 47 V C 0.853 176.928 176.094 -0.031 0.000 1.034 47 V CA 1.105 63.306 62.300 -0.164 0.000 1.027 47 V CB -0.380 31.295 31.823 -0.246 0.000 0.667 47 V HN 0.828 nan 8.190 nan 0.000 0.457 48 K N -1.297 119.122 120.400 0.031 0.000 2.468 48 K HA 0.559 4.880 4.320 0.000 0.000 0.252 48 K C -0.326 176.321 176.600 0.078 0.000 0.932 48 K CA 0.342 56.662 56.287 0.055 0.000 0.794 48 K CB 1.841 34.373 32.500 0.054 0.000 1.241 48 K HN 0.417 nan 8.250 nan 0.000 0.428 49 G N 1.271 110.121 108.800 0.083 0.000 2.396 49 G HA2 0.308 4.268 3.960 0.000 0.000 0.254 49 G HA3 0.308 4.268 3.960 0.000 0.000 0.254 49 G C -1.528 173.442 174.900 0.118 0.000 1.248 49 G CA -0.466 44.684 45.100 0.082 0.000 1.033 49 G HN 1.043 nan 8.290 nan 0.000 0.502 50 A N -1.289 121.578 122.820 0.078 0.000 2.429 50 A HA 0.857 5.177 4.320 0.000 0.000 0.289 50 A C -0.338 177.241 177.584 -0.009 0.000 1.043 50 A CA 0.395 52.484 52.037 0.087 0.000 0.722 50 A CB 1.582 20.567 19.000 -0.026 0.000 1.243 50 A HN 2.336 nan 8.150 nan 0.000 0.415 51 V N 3.000 122.841 119.914 -0.120 0.000 2.539 51 V HA 0.748 4.869 4.120 0.000 0.000 0.292 51 V C -0.039 175.844 176.094 -0.351 0.000 1.045 51 V CA -0.420 61.693 62.300 -0.311 0.000 0.945 51 V CB 1.403 32.856 31.823 -0.617 0.000 0.993 51 V HN 0.977 nan 8.190 nan 0.000 0.464 52 K N 6.752 126.923 120.400 -0.381 0.000 2.206 52 K HA 0.640 4.960 4.320 0.000 0.000 0.264 52 K C -1.577 174.759 176.600 -0.439 0.000 0.967 52 K CA -0.771 55.259 56.287 -0.428 0.000 0.844 52 K CB 1.704 33.888 32.500 -0.526 0.000 1.099 52 K HN 0.747 nan 8.250 nan 0.000 0.441 53 L N 3.344 124.321 121.223 -0.411 0.000 2.295 53 L HA 0.375 4.715 4.340 0.000 0.000 0.285 53 L C -0.255 176.479 176.870 -0.226 0.000 1.035 53 L CA -0.641 53.964 54.840 -0.393 0.000 0.806 53 L CB 1.777 43.489 42.059 -0.579 0.000 1.214 53 L HN 0.940 nan 8.230 nan 0.000 0.426 54 S N 3.130 118.801 115.700 -0.048 0.000 2.599 54 S HA 0.702 5.172 4.470 0.000 0.000 0.294 54 S C -0.769 173.994 174.600 0.272 0.000 1.094 54 S CA -1.036 57.224 58.200 0.100 0.000 0.931 54 S CB 2.806 66.085 63.200 0.131 0.000 1.093 54 S HN 0.617 nan 8.310 nan 0.000 0.488 55 R N 0.575 121.234 120.500 0.265 0.000 2.670 55 R HA 0.710 5.050 4.340 0.000 0.000 0.289 55 R C -1.853 174.569 176.300 0.203 0.000 0.965 55 R CA -0.712 55.537 56.100 0.248 0.000 0.899 55 R CB 1.836 32.267 30.300 0.218 0.000 1.173 55 R HN 0.640 nan 8.270 nan 0.000 0.456 56 V N 4.829 124.800 119.914 0.095 0.000 2.378 56 V HA 0.353 4.473 4.120 0.000 0.000 0.288 56 V C -0.785 175.318 176.094 0.015 0.000 1.016 56 V CA -0.757 61.612 62.300 0.115 0.000 0.840 56 V CB 1.131 33.001 31.823 0.077 0.000 0.994 56 V HN 0.675 nan 8.190 nan 0.000 0.431 57 Y N 1.342 121.673 120.300 0.050 0.000 2.326 57 Y HA 0.185 4.735 4.550 0.000 0.000 0.324 57 Y C 1.715 177.632 175.900 0.029 0.000 1.291 57 Y CA -0.028 58.097 58.100 0.042 0.000 1.348 57 Y CB 0.821 39.302 38.460 0.035 0.000 1.294 57 Y HN 0.702 nan 8.280 nan 0.000 0.525 58 E N 0.408 120.704 120.200 0.160 0.000 2.114 58 E HA -0.317 4.034 4.350 0.000 0.000 0.199 58 E C 2.175 178.830 176.600 0.091 0.000 1.008 58 E CA 1.864 58.321 56.400 0.095 0.000 0.810 58 E CB -0.083 29.667 29.700 0.083 0.000 0.739 58 E HN 0.685 nan 8.360 nan 0.000 0.456 59 S N -0.894 114.876 115.700 0.116 0.000 2.462 59 S HA -0.150 4.320 4.470 0.000 0.000 0.243 59 S C 1.511 176.150 174.600 0.066 0.000 1.003 59 S CA 1.885 60.132 58.200 0.077 0.000 0.970 59 S CB -0.586 62.652 63.200 0.063 0.000 0.762 59 S HN 0.641 nan 8.310 nan 0.000 0.510 60 G N 0.239 109.091 108.800 0.086 0.000 2.199 60 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 60 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 60 G C -0.114 174.836 174.900 0.084 0.000 0.982 60 G CA 0.371 45.512 45.100 0.068 0.000 0.632 60 G HN 0.708 nan 8.290 nan 0.000 0.529 61 E N 1.018 121.282 120.200 0.105 0.000 2.344 61 E HA 0.395 4.745 4.350 0.000 0.000 0.270 61 E C -0.080 176.616 176.600 0.160 0.000 1.021 61 E CA -0.224 56.225 56.400 0.082 0.000 0.887 61 E CB 0.348 30.050 29.700 0.003 0.000 0.997 61 E HN 0.441 nan 8.360 nan 0.000 0.429 62 E N 4.595 124.865 120.200 0.116 0.000 2.133 62 E HA 0.276 4.627 4.350 0.000 0.000 0.274 62 E C -1.168 175.507 176.600 0.125 0.000 0.930 62 E CA -0.818 55.673 56.400 0.152 0.000 0.770 62 E CB 0.729 30.497 29.700 0.113 0.000 1.104 62 E HN 0.331 nan 8.360 nan 0.000 0.403 63 I N 3.063 123.744 120.570 0.184 0.000 2.493 63 I HA 0.183 4.353 4.170 0.000 0.000 0.298 63 I C 0.301 176.478 176.117 0.100 0.000 0.998 63 I CA -0.583 60.788 61.300 0.119 0.000 1.137 63 I CB 1.986 40.075 38.000 0.148 0.000 1.310 63 I HN 0.445 nan 8.210 nan 0.000 0.445 64 T N 4.780 119.351 114.554 0.028 0.000 2.870 64 T HA 0.269 4.619 4.350 0.000 0.000 0.300 64 T C 1.209 175.908 174.700 -0.002 0.000 0.989 64 T CA -0.111 61.978 62.100 -0.017 0.000 1.139 64 T CB 0.883 69.710 68.868 -0.068 0.000 0.920 64 T HN 0.372 nan 8.240 nan 0.000 0.537 65 V N 1.983 121.868 119.914 -0.047 0.000 2.908 65 V HA 0.547 4.667 4.120 0.000 0.000 0.240 65 V C 0.728 176.750 176.094 -0.120 0.000 1.117 65 V CA 0.788 63.051 62.300 -0.061 0.000 1.133 65 V CB 0.100 31.866 31.823 -0.096 0.000 0.857 65 V HN 1.014 nan 8.190 nan 0.000 0.478 66 A N -0.309 122.399 122.820 -0.186 0.000 2.599 66 A HA 0.698 5.019 4.320 0.000 0.000 0.294 66 A C -1.743 175.716 177.584 -0.208 0.000 1.055 66 A CA -0.453 51.483 52.037 -0.170 0.000 0.683 66 A CB 1.086 19.973 19.000 -0.189 0.000 1.278 66 A HN 0.109 nan 8.150 nan 0.000 0.412 67 L N 1.674 122.812 121.223 -0.141 0.000 2.313 67 L HA 0.508 4.848 4.340 0.000 0.000 0.283 67 L C -0.900 175.993 176.870 0.038 0.000 1.013 67 L CA -0.476 54.290 54.840 -0.123 0.000 0.816 67 L CB 1.350 43.339 42.059 -0.116 0.000 1.236 67 L HN 0.601 nan 8.230 nan 0.000 0.419 68 L N 4.758 125.977 121.223 -0.008 0.000 2.264 68 L HA 0.471 4.811 4.340 0.000 0.000 0.289 68 L C 0.585 177.547 176.870 0.153 0.000 1.044 68 L CA -0.615 54.224 54.840 -0.002 0.000 0.807 68 L CB 1.156 43.128 42.059 -0.145 0.000 1.192 68 L HN 0.684 nan 8.230 nan 0.000 0.425 69 R N 2.139 122.623 120.500 -0.027 0.000 2.649 69 R HA 0.313 4.653 4.340 0.000 0.000 0.270 69 R C -0.355 175.940 176.300 -0.007 0.000 1.105 69 R CA -0.769 55.247 56.100 -0.140 0.000 1.193 69 R CB 0.715 30.672 30.300 -0.573 0.000 1.120 69 R HN 0.499 nan 8.270 nan 0.000 0.561 70 E N 0.698 120.905 120.200 0.011 0.000 2.438 70 E HA -0.085 4.265 4.350 0.000 0.000 0.261 70 E C -0.132 176.455 176.600 -0.022 0.000 1.103 70 E CA 0.248 56.656 56.400 0.013 0.000 0.959 70 E CB 0.210 29.919 29.700 0.016 0.000 0.958 70 E HN 0.674 nan 8.360 nan 0.000 0.447 71 N N -0.349 118.336 118.700 -0.025 0.000 2.815 71 N HA -0.204 4.536 4.740 0.000 0.000 0.247 71 N C -0.512 174.995 175.510 -0.005 0.000 1.030 71 N CA 1.271 54.299 53.050 -0.037 0.000 0.881 71 N CB -1.424 37.039 38.487 -0.039 0.000 1.134 71 N HN 0.326 nan 8.380 nan 0.000 0.582 72 S N -0.203 115.514 115.700 0.030 0.000 2.562 72 S HA 0.537 5.007 4.470 0.000 0.000 0.275 72 S C -0.053 174.638 174.600 0.152 0.000 1.281 72 S CA -0.474 57.769 58.200 0.071 0.000 1.045 72 S CB 1.582 64.819 63.200 0.062 0.000 0.962 72 S HN 0.128 nan 8.310 nan 0.000 0.503 73 V N 6.380 126.384 119.914 0.150 0.000 2.513 73 V HA 0.887 5.007 4.120 0.000 0.000 0.299 73 V C -0.900 175.353 176.094 0.266 0.000 1.035 73 V CA -0.566 61.823 62.300 0.149 0.000 0.889 73 V CB 0.947 32.817 31.823 0.078 0.000 0.988 73 V HN 0.848 nan 8.190 nan 0.000 0.440 74 F N 3.040 123.082 119.950 0.154 0.000 2.711 74 F HA 0.843 5.370 4.527 0.000 0.000 0.313 74 F C 0.428 176.421 175.800 0.323 0.000 1.141 74 F CA -0.471 57.643 58.000 0.189 0.000 0.941 74 F CB 1.451 40.526 39.000 0.125 0.000 1.349 74 F HN 1.021 nan 8.300 nan 0.000 0.464 75 G N 0.562 109.668 108.800 0.509 0.000 2.212 75 G HA2 -0.110 3.851 3.960 0.000 0.000 0.255 75 G HA3 -0.110 3.851 3.960 0.000 0.000 0.255 75 G C 0.148 175.165 174.900 0.196 0.000 1.062 75 G CA 0.458 45.765 45.100 0.346 0.000 0.815 75 G HN 1.678 nan 8.290 nan 0.000 0.497 76 V N -2.225 117.815 119.914 0.210 0.000 2.403 76 V HA 0.209 4.329 4.120 0.000 0.000 0.239 76 V C 2.756 178.922 176.094 0.120 0.000 1.041 76 V CA 1.375 63.759 62.300 0.141 0.000 1.051 76 V CB -1.107 30.799 31.823 0.138 0.000 0.704 76 V HN 0.388 nan 8.190 nan 0.000 0.472 77 L N 1.927 123.236 121.223 0.142 0.000 2.336 77 L HA -0.317 4.023 4.340 0.000 0.000 0.235 77 L C 2.058 178.979 176.870 0.086 0.000 1.136 77 L CA 2.658 57.567 54.840 0.114 0.000 0.857 77 L CB -1.546 40.600 42.059 0.146 0.000 0.952 77 L HN 0.720 nan 8.230 nan 0.000 0.449 78 S N 0.316 116.063 115.700 0.079 0.000 3.988 78 S HA 0.279 4.749 4.470 0.000 0.000 0.180 78 S C 0.069 174.695 174.600 0.045 0.000 1.242 78 S CA -0.155 58.077 58.200 0.053 0.000 0.947 78 S CB -0.144 63.077 63.200 0.034 0.000 1.519 78 S HN 0.253 nan 8.310 nan 0.000 0.439 79 L N 2.487 123.737 121.223 0.045 0.000 2.669 79 L HA 0.519 4.859 4.340 0.000 0.000 0.273 79 L C -0.406 176.483 176.870 0.031 0.000 1.441 79 L CA 0.018 54.880 54.840 0.037 0.000 0.745 79 L CB 0.103 42.188 42.059 0.043 0.000 1.044 79 L HN 0.573 nan 8.230 nan 0.000 0.523 85 S N 1.153 116.862 115.700 0.015 0.000 2.608 85 S HA 0.408 4.878 4.470 0.000 0.000 0.261 85 S C 0.032 174.583 174.600 -0.081 0.000 1.314 85 S CA -0.350 57.842 58.200 -0.013 0.000 0.992 85 S CB 0.696 63.944 63.200 0.081 0.000 0.935 85 S HN 0.742 nan 8.310 nan 0.000 0.564 86 D N 0.443 120.737 120.400 -0.177 0.000 2.329 86 D HA 0.241 4.881 4.640 0.000 0.000 0.246 86 D C 0.163 176.287 176.300 -0.293 0.000 1.111 86 D CA -0.287 53.584 54.000 -0.214 0.000 0.941 86 D CB 0.451 41.112 40.800 -0.230 0.000 1.169 86 D HN 0.201 nan 8.370 nan 0.000 0.441 87 R N 1.383 121.746 120.500 -0.228 0.000 2.446 87 R HA 0.042 4.382 4.340 0.000 0.000 0.314 87 R C 0.612 176.790 176.300 -0.203 0.000 1.003 87 R CA 0.264 56.239 56.100 -0.208 0.000 1.018 87 R CB -0.120 30.039 30.300 -0.236 0.000 0.945 87 R HN 0.382 nan 8.270 nan 0.000 0.419 88 F N 2.518 122.372 119.950 -0.161 0.000 2.149 88 F HA 0.002 4.529 4.527 0.000 0.000 0.294 88 F C 0.387 176.092 175.800 -0.159 0.000 1.095 88 F CA 1.014 58.853 58.000 -0.269 0.000 1.276 88 F CB -0.080 38.578 39.000 -0.569 0.000 1.023 88 F HN 0.464 nan 8.300 nan 0.000 0.480 89 Y N -1.538 118.978 120.300 0.360 0.000 2.408 89 Y HA 0.253 4.803 4.550 0.000 0.000 0.324 89 Y C 0.372 176.511 175.900 0.398 0.000 1.302 89 Y CA -1.404 56.891 58.100 0.325 0.000 1.384 89 Y CB -0.059 38.572 38.460 0.285 0.000 1.367 89 Y HN -0.134 nan 8.280 nan 0.000 0.525 90 H N 0.709 119.966 119.070 0.312 0.000 2.541 90 H HA 0.681 5.237 4.556 0.000 0.000 0.316 90 H C -1.279 173.921 175.328 -0.213 0.000 1.043 90 H CA -0.897 55.192 56.048 0.068 0.000 1.232 90 H CB 0.754 30.542 29.762 0.044 0.000 1.406 90 H HN 0.805 nan 8.280 nan 0.000 0.469 91 A N 5.569 127.903 122.820 -0.809 0.000 2.274 91 A HA 0.533 4.853 4.320 0.000 0.000 0.309 91 A C -0.821 176.129 177.584 -1.056 0.000 1.226 91 A CA -0.494 50.851 52.037 -1.154 0.000 0.853 91 A CB 0.827 18.607 19.000 -2.033 0.000 1.146 91 A HN 0.462 nan 8.150 nan 0.000 0.518 92 V N 1.521 120.947 119.914 -0.813 0.000 2.841 92 V HA 0.617 4.737 4.120 0.000 0.000 0.310 92 V C 0.415 176.274 176.094 -0.392 0.000 1.090 92 V CA -0.484 61.456 62.300 -0.599 0.000 0.930 92 V CB 2.018 33.545 31.823 -0.493 0.000 1.014 92 V HN 1.226 nan 8.190 nan 0.000 0.425 93 A N 3.236 125.891 122.820 -0.274 0.000 2.438 93 A HA 0.384 4.704 4.320 0.000 0.000 0.280 93 A C 0.482 178.056 177.584 -0.017 0.000 1.160 93 A CA 0.102 52.065 52.037 -0.123 0.000 0.821 93 A CB -0.376 18.603 19.000 -0.034 0.000 1.101 93 A HN 0.919 nan 8.150 nan 0.000 0.515 94 F N 2.644 122.485 119.950 -0.182 0.000 2.234 94 F HA -0.001 4.526 4.527 0.000 0.000 0.296 94 F C 1.583 177.309 175.800 -0.123 0.000 1.089 94 F CA 1.596 59.502 58.000 -0.156 0.000 1.343 94 F CB 0.379 39.267 39.000 -0.188 0.000 1.040 94 F HN 0.608 nan 8.300 nan 0.000 0.498 95 T N -2.462 112.056 114.554 -0.061 0.000 2.883 95 T HA 0.479 4.829 4.350 0.000 0.000 0.284 95 T C -2.770 171.911 174.700 -0.032 0.000 1.041 95 T CA -2.401 59.635 62.100 -0.107 0.000 1.007 95 T CB 1.310 70.121 68.868 -0.095 0.000 1.220 95 T HN -0.349 nan 8.240 nan 0.000 0.552 96 P HA 0.325 nan 4.420 nan 0.000 0.267 96 P C -0.651 176.684 177.300 0.058 0.000 1.200 96 P CA -0.353 62.764 63.100 0.030 0.000 0.772 96 P CB 0.505 32.218 31.700 0.022 0.000 0.855 97 V N 1.199 121.180 119.914 0.112 0.000 2.962 97 V HA 0.681 4.801 4.120 0.000 0.000 0.313 97 V C -1.626 174.585 176.094 0.195 0.000 1.099 97 V CA -0.752 61.632 62.300 0.141 0.000 0.971 97 V CB 2.430 34.332 31.823 0.131 0.000 1.028 97 V HN 0.436 nan 8.190 nan 0.000 0.430 98 Q N 4.795 124.703 119.800 0.179 0.000 2.347 98 Q HA 0.789 5.130 4.340 0.000 0.000 0.271 98 Q C -1.225 174.914 176.000 0.231 0.000 1.064 98 Q CA -0.619 55.307 55.803 0.206 0.000 0.800 98 Q CB 2.433 31.264 28.738 0.155 0.000 1.304 98 Q HN 1.124 nan 8.270 nan 0.000 0.438 99 L N -2.227 119.190 121.223 0.323 0.000 2.568 99 L HA 0.696 5.036 4.340 0.000 0.000 0.257 99 L C -1.195 175.999 176.870 0.539 0.000 1.024 99 L CA -1.036 54.006 54.840 0.337 0.000 0.854 99 L CB 1.513 43.787 42.059 0.358 0.000 1.460 99 L HN 0.530 nan 8.230 nan 0.000 0.409 100 F N 0.449 120.469 119.950 0.118 0.000 2.420 100 F HA 0.684 5.211 4.527 0.000 0.000 0.342 100 F C 0.307 176.091 175.800 -0.027 0.000 1.113 100 F CA -0.870 57.150 58.000 0.034 0.000 1.059 100 F CB 2.281 41.279 39.000 -0.004 0.000 1.128 100 F HN 0.594 nan 8.300 nan 0.000 0.475 101 S N 2.082 117.820 115.700 0.063 0.000 2.651 101 S HA 0.758 5.228 4.470 0.000 0.000 0.291 101 S C -0.658 173.804 174.600 -0.229 0.000 1.141 101 S CA -0.829 57.241 58.200 -0.216 0.000 1.027 101 S CB 2.556 65.638 63.200 -0.196 0.000 1.043 101 S HN 0.370 nan 8.310 nan 0.000 0.530 102 V N 2.525 122.256 119.914 -0.304 0.000 2.823 102 V HA 0.316 4.436 4.120 0.000 0.000 0.296 102 V C -2.704 173.270 176.094 -0.199 0.000 1.250 102 V CA -1.766 60.360 62.300 -0.289 0.000 0.939 102 V CB 2.296 33.947 31.823 -0.286 0.000 1.062 102 V HN 0.644 nan 8.190 nan 0.000 0.433 103 P HA 0.113 nan 4.420 nan 0.000 0.264 103 P C 1.087 178.410 177.300 0.037 0.000 1.173 103 P CA 0.511 63.585 63.100 -0.044 0.000 0.761 103 P CB 0.538 32.238 31.700 -0.000 0.000 0.794 104 I N 1.830 122.413 120.570 0.022 0.000 2.394 104 I HA -0.171 3.999 4.170 0.000 0.000 0.251 104 I C 1.834 177.992 176.117 0.068 0.000 1.136 104 I CA 1.280 62.603 61.300 0.039 0.000 1.425 104 I CB -0.497 37.513 38.000 0.017 0.000 1.079 104 I HN 0.408 nan 8.210 nan 0.000 0.425 105 E N 0.781 121.025 120.200 0.073 0.000 2.107 105 E HA -0.177 4.173 4.350 0.000 0.000 0.191 105 E C 1.985 178.640 176.600 0.092 0.000 0.982 105 E CA 0.965 57.403 56.400 0.064 0.000 0.809 105 E CB -0.334 29.395 29.700 0.049 0.000 0.756 105 E HN 0.429 nan 8.360 nan 0.000 0.459 106 F N 1.509 121.448 119.950 -0.019 0.000 2.069 106 F HA -0.224 4.303 4.527 0.000 0.000 0.298 106 F C 2.275 178.067 175.800 -0.013 0.000 1.113 106 F CA 1.431 59.421 58.000 -0.017 0.000 1.214 106 F CB -0.181 38.805 39.000 -0.023 0.000 0.978 106 F HN -0.081 nan 8.300 nan 0.000 0.474 107 M N 0.223 120.022 119.600 0.332 0.000 2.108 107 M HA -0.250 4.230 4.480 0.000 0.000 0.261 107 M C 2.200 178.521 176.300 0.036 0.000 1.066 107 M CA 1.774 57.188 55.300 0.190 0.000 1.107 107 M CB -1.097 31.599 32.600 0.160 0.000 1.356 107 M HN 0.368 nan 8.290 nan 0.000 0.406 108 Q N -0.783 119.032 119.800 0.024 0.000 2.119 108 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 108 Q C 2.066 178.038 176.000 -0.047 0.000 0.972 108 Q CA 1.199 56.999 55.803 -0.005 0.000 0.847 108 Q CB -0.051 28.690 28.738 0.005 0.000 0.903 108 Q HN 0.420 nan 8.270 nan 0.000 0.433 109 K N 0.098 120.445 120.400 -0.090 0.000 2.167 109 K HA 0.006 4.326 4.320 0.000 0.000 0.203 109 K C 1.900 178.378 176.600 -0.203 0.000 1.052 109 K CA 0.738 56.943 56.287 -0.136 0.000 0.956 109 K CB 0.055 32.466 32.500 -0.148 0.000 0.735 109 K HN 0.128 nan 8.250 nan 0.000 0.451 110 A N 1.178 123.820 122.820 -0.297 0.000 2.015 110 A HA -0.133 4.187 4.320 0.000 0.000 0.219 110 A C 1.919 179.429 177.584 -0.124 0.000 1.163 110 A CA 0.975 52.842 52.037 -0.284 0.000 0.646 110 A CB -0.299 18.497 19.000 -0.341 0.000 0.806 110 A HN 0.323 nan 8.150 nan 0.000 0.448 111 L N 0.638 121.814 121.223 -0.079 0.000 2.049 111 L HA 0.000 4.340 4.340 0.000 0.000 0.203 111 L C 2.315 179.162 176.870 -0.038 0.000 1.074 111 L CA 1.948 56.766 54.840 -0.037 0.000 0.749 111 L CB -0.599 41.451 42.059 -0.015 0.000 0.907 111 L HN 0.560 nan 8.230 nan 0.000 0.439 112 I N -2.726 117.817 120.570 -0.044 0.000 2.335 112 I HA -0.226 3.944 4.170 0.000 0.000 0.251 112 I C 1.774 177.868 176.117 -0.040 0.000 1.129 112 I CA 1.532 62.810 61.300 -0.036 0.000 1.402 112 I CB -0.502 37.476 38.000 -0.036 0.000 1.069 112 I HN 0.399 nan 8.210 nan 0.000 0.424 113 E N 1.664 121.830 120.200 -0.056 0.000 2.033 113 E HA 0.088 4.438 4.350 0.000 0.000 0.197 113 E C 1.468 178.043 176.600 -0.042 0.000 0.955 113 E CA 0.508 56.876 56.400 -0.052 0.000 0.855 113 E CB -0.193 29.464 29.700 -0.071 0.000 0.841 113 E HN 0.484 nan 8.360 nan 0.000 0.476 114 R N 3.185 123.655 120.500 -0.049 0.000 2.435 114 R HA 0.061 4.401 4.340 0.000 0.000 0.325 114 R C -2.132 174.156 176.300 -0.020 0.000 1.149 114 R CA -0.729 55.352 56.100 -0.031 0.000 0.995 114 R CB -1.210 29.071 30.300 -0.031 0.000 1.008 114 R HN 0.198 nan 8.270 nan 0.000 0.470 115 P HA 0.091 nan 4.420 nan 0.000 0.255 115 P C 1.097 178.396 177.300 -0.002 0.000 1.248 115 P CA 0.893 63.989 63.100 -0.008 0.000 0.807 115 P CB 0.888 32.583 31.700 -0.008 0.000 1.150 116 E N 0.855 121.055 120.200 0.000 0.000 2.077 116 E HA -0.175 4.175 4.350 0.000 0.000 0.193 116 E C 1.817 178.423 176.600 0.010 0.000 0.989 116 E CA 1.246 57.649 56.400 0.005 0.000 0.800 116 E CB -1.482 28.222 29.700 0.007 0.000 0.746 116 E HN 0.147 nan 8.360 nan 0.000 0.452 117 L N 0.631 121.861 121.223 0.011 0.000 2.127 117 L HA 0.033 4.373 4.340 0.000 0.000 0.211 117 L C 2.784 179.664 176.870 0.017 0.000 1.089 117 L CA 2.076 56.928 54.840 0.019 0.000 0.757 117 L CB -0.838 41.234 42.059 0.022 0.000 0.899 117 L HN 0.367 nan 8.230 nan 0.000 0.434 118 A N -0.615 122.211 122.820 0.010 0.000 1.986 118 A HA -0.256 4.064 4.320 0.000 0.000 0.220 118 A C 2.097 179.688 177.584 0.012 0.000 1.171 118 A CA 2.085 54.128 52.037 0.010 0.000 0.640 118 A CB -0.657 18.345 19.000 0.004 0.000 0.811 118 A HN 0.629 nan 8.150 nan 0.000 0.451 119 N N -0.421 118.285 118.700 0.010 0.000 2.197 119 N HA -0.094 4.646 4.740 0.000 0.000 0.184 119 N C 1.924 177.440 175.510 0.010 0.000 1.030 119 N CA 1.462 54.517 53.050 0.009 0.000 0.851 119 N CB -0.878 37.613 38.487 0.006 0.000 1.003 119 N HN 0.315 nan 8.380 nan 0.000 0.430 120 V N 2.067 121.988 119.914 0.012 0.000 2.317 120 V HA -0.256 3.864 4.120 0.000 0.000 0.251 120 V C 2.107 178.212 176.094 0.018 0.000 1.065 120 V CA 1.555 63.863 62.300 0.013 0.000 1.049 120 V CB -0.324 31.509 31.823 0.017 0.000 0.651 120 V HN 0.189 nan 8.190 nan 0.000 0.450 121 M N -0.959 118.655 119.600 0.023 0.000 2.132 121 M HA -0.074 4.406 4.480 0.000 0.000 0.263 121 M C 2.205 178.521 176.300 0.026 0.000 1.065 121 M CA 1.923 57.241 55.300 0.030 0.000 1.122 121 M CB -1.202 31.417 32.600 0.033 0.000 1.365 121 M HN 0.535 nan 8.290 nan 0.000 0.411 122 L N 1.188 122.422 121.223 0.019 0.000 2.017 122 L HA -0.183 4.157 4.340 0.000 0.000 0.208 122 L C 2.755 179.633 176.870 0.012 0.000 1.073 122 L CA 2.809 57.659 54.840 0.015 0.000 0.745 122 L CB -1.446 40.620 42.059 0.011 0.000 0.894 122 L HN 0.416 nan 8.230 nan 0.000 0.432 123 Q N -0.461 119.344 119.800 0.009 0.000 2.084 123 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 123 Q C 2.188 178.191 176.000 0.005 0.000 0.978 123 Q CA 1.816 57.621 55.803 0.003 0.000 0.844 123 Q CB -2.033 26.705 28.738 -0.001 0.000 0.898 123 Q HN 0.680 nan 8.270 nan 0.000 0.426 124 G N 1.151 109.959 108.800 0.013 0.000 2.764 124 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 124 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 124 G C 1.683 176.598 174.900 0.025 0.000 1.259 124 G CA 1.562 46.675 45.100 0.022 0.000 0.793 124 G HN 0.548 nan 8.290 nan 0.000 0.633 125 L N -0.057 121.186 121.223 0.034 0.000 1.956 125 L HA -0.193 4.147 4.340 0.000 0.000 0.216 125 L C 3.076 179.957 176.870 0.018 0.000 1.073 125 L CA 1.795 56.656 54.840 0.036 0.000 0.762 125 L CB -1.060 41.023 42.059 0.040 0.000 0.889 125 L HN 0.381 nan 8.230 nan 0.000 0.433 126 S N -0.171 115.535 115.700 0.011 0.000 2.408 126 S HA -0.291 4.179 4.470 0.000 0.000 0.241 126 S C 1.976 176.572 174.600 -0.006 0.000 1.080 126 S CA 2.194 60.395 58.200 0.002 0.000 1.109 126 S CB -0.267 62.933 63.200 -0.001 0.000 0.966 126 S HN 0.572 nan 8.310 nan 0.000 0.449 127 S N 0.434 116.127 115.700 -0.012 0.000 2.474 127 S HA 0.004 4.474 4.470 0.000 0.000 0.235 127 S C 1.648 176.230 174.600 -0.029 0.000 0.997 127 S CA 0.978 59.162 58.200 -0.026 0.000 0.949 127 S CB -0.276 62.901 63.200 -0.038 0.000 0.766 127 S HN 0.463 nan 8.310 nan 0.000 0.517 128 R N 1.745 122.236 120.500 -0.016 0.000 2.061 128 R HA 0.083 4.423 4.340 0.000 0.000 0.230 128 R C 1.835 178.125 176.300 -0.016 0.000 1.140 128 R CA 1.287 57.376 56.100 -0.018 0.000 0.940 128 R CB -0.896 29.407 30.300 0.005 0.000 0.839 128 R HN 0.344 nan 8.270 nan 0.000 0.429 129 I N 0.632 121.200 120.570 -0.003 0.000 2.248 129 I HA -0.257 3.913 4.170 0.000 0.000 0.248 129 I C 2.168 178.280 176.117 -0.009 0.000 1.107 129 I CA 1.080 62.379 61.300 -0.001 0.000 1.373 129 I CB -0.459 37.542 38.000 0.002 0.000 1.055 129 I HN 0.189 nan 8.210 nan 0.000 0.418 130 L N -0.220 120.994 121.223 -0.015 0.000 2.027 130 L HA -0.216 4.124 4.340 0.000 0.000 0.206 130 L C 2.592 179.448 176.870 -0.025 0.000 1.074 130 L CA 1.683 56.511 54.840 -0.019 0.000 0.745 130 L CB -0.495 41.550 42.059 -0.024 0.000 0.898 130 L HN 0.209 nan 8.230 nan 0.000 0.433 131 Q N -0.965 118.814 119.800 -0.035 0.000 2.047 131 Q HA -0.297 4.043 4.340 0.000 0.000 0.211 131 Q C 2.063 178.044 176.000 -0.031 0.000 1.005 131 Q CA 3.286 59.063 55.803 -0.043 0.000 0.866 131 Q CB -0.482 28.221 28.738 -0.059 0.000 0.938 131 Q HN 0.742 nan 8.270 nan 0.000 0.414 132 T N -1.010 113.526 114.554 -0.030 0.000 2.788 132 T HA -0.130 4.220 4.350 0.000 0.000 0.268 132 T C 1.522 176.221 174.700 -0.003 0.000 1.044 132 T CA 1.118 63.207 62.100 -0.019 0.000 1.139 132 T CB -0.176 68.685 68.868 -0.012 0.000 0.867 132 T HN 0.135 nan 8.240 nan 0.000 0.454 133 E N 1.251 121.448 120.200 -0.004 0.000 2.110 133 E HA -0.025 4.325 4.350 0.000 0.000 0.193 133 E C 2.307 178.906 176.600 -0.001 0.000 0.988 133 E CA 0.989 57.388 56.400 -0.002 0.000 0.804 133 E CB -0.348 29.349 29.700 -0.005 0.000 0.745 133 E HN 0.573 nan 8.360 nan 0.000 0.458 134 M N -0.462 119.137 119.600 -0.002 0.000 2.086 134 M HA -0.127 4.354 4.480 0.000 0.000 0.261 134 M C 2.414 178.728 176.300 0.024 0.000 1.067 134 M CA 1.181 56.486 55.300 0.007 0.000 1.116 134 M CB -0.618 31.982 32.600 -0.001 0.000 1.348 134 M HN 0.102 nan 8.290 nan 0.000 0.407 135 M N 1.180 120.794 119.600 0.023 0.000 2.080 135 M HA -0.130 4.350 4.480 0.000 0.000 0.260 135 M C 1.974 178.296 176.300 0.035 0.000 1.068 135 M CA 1.597 56.924 55.300 0.045 0.000 1.109 135 M CB -0.466 32.151 32.600 0.029 0.000 1.342 135 M HN 0.101 nan 8.290 nan 0.000 0.405 136 I N -0.306 120.274 120.570 0.018 0.000 2.151 136 I HA -0.338 3.832 4.170 0.000 0.000 0.243 136 I C 2.235 178.343 176.117 -0.014 0.000 1.080 136 I CA 1.796 63.100 61.300 0.007 0.000 1.339 136 I CB -1.302 36.701 38.000 0.004 0.000 1.039 136 I HN 0.449 nan 8.210 nan 0.000 0.409 137 E N 0.399 120.587 120.200 -0.019 0.000 2.038 137 E HA -0.252 4.098 4.350 0.000 0.000 0.195 137 E C 2.168 178.730 176.600 -0.063 0.000 1.000 137 E CA 2.404 58.768 56.400 -0.060 0.000 0.803 137 E CB -0.144 29.538 29.700 -0.031 0.000 0.750 137 E HN 0.598 nan 8.360 nan 0.000 0.448 138 T N -0.072 114.520 114.554 0.063 0.000 2.777 138 T HA -0.105 4.245 4.350 0.000 0.000 0.266 138 T C 2.002 176.809 174.700 0.177 0.000 1.040 138 T CA 0.801 63.028 62.100 0.211 0.000 1.141 138 T CB -0.342 68.655 68.868 0.214 0.000 0.868 138 T HN 0.067 nan 8.240 nan 0.000 0.444 139 L N 0.737 122.006 121.223 0.077 0.000 2.275 139 L HA 0.105 4.445 4.340 0.000 0.000 0.215 139 L C 3.273 180.146 176.870 0.006 0.000 1.119 139 L CA 0.932 55.794 54.840 0.037 0.000 0.790 139 L CB -0.784 41.282 42.059 0.011 0.000 0.919 139 L HN 0.447 nan 8.230 nan 0.000 0.443 140 A N -1.533 121.258 122.820 -0.048 0.000 1.969 140 A HA -0.120 4.200 4.320 0.000 0.000 0.218 140 A C 0.924 178.455 177.584 -0.088 0.000 1.169 140 A CA 0.436 52.417 52.037 -0.094 0.000 0.635 140 A CB -0.586 18.328 19.000 -0.143 0.000 0.810 140 A HN 0.338 nan 8.150 nan 0.000 0.445 141 H N -0.100 118.968 119.070 -0.003 0.000 3.192 141 H HA 0.002 4.558 4.556 0.000 0.000 0.295 141 H C 1.188 176.509 175.328 -0.011 0.000 0.943 141 H CA 0.685 56.730 56.048 -0.004 0.000 1.416 141 H CB 0.434 30.197 29.762 0.001 0.000 1.434 141 H HN 0.411 nan 8.280 nan 0.000 0.565 142 R N 2.235 122.797 120.500 0.103 0.000 2.246 142 R HA -0.052 4.288 4.340 0.000 0.000 0.199 142 R C 0.263 176.590 176.300 0.045 0.000 0.984 142 R CA 0.093 56.222 56.100 0.050 0.000 1.015 142 R CB 0.405 30.719 30.300 0.024 0.000 0.930 142 R HN 0.648 nan 8.270 nan 0.000 0.475 143 D N 0.523 120.960 120.400 0.061 0.000 2.295 143 D HA -0.024 4.616 4.640 0.000 0.000 0.248 143 D C 1.064 177.367 176.300 0.005 0.000 1.154 143 D CA -0.222 53.792 54.000 0.023 0.000 0.857 143 D CB 1.185 41.993 40.800 0.014 0.000 1.117 143 D HN -0.040 nan 8.370 nan 0.000 0.468 144 M N 3.413 123.008 119.600 -0.009 0.000 2.132 144 M HA -0.034 4.446 4.480 0.000 0.000 0.263 144 M C 2.153 178.428 176.300 -0.041 0.000 1.065 144 M CA 1.177 56.464 55.300 -0.021 0.000 1.122 144 M CB -1.336 31.250 32.600 -0.025 0.000 1.365 144 M HN 0.655 nan 8.290 nan 0.000 0.411 145 G N -1.034 107.739 108.800 -0.045 0.000 2.442 145 G HA2 -0.210 3.751 3.960 0.000 0.000 0.219 145 G HA3 -0.210 3.751 3.960 0.000 0.000 0.219 145 G C 1.831 176.678 174.900 -0.088 0.000 1.141 145 G CA 1.362 46.429 45.100 -0.054 0.000 0.763 145 G HN 0.484 nan 8.290 nan 0.000 0.554 146 S N -0.275 115.344 115.700 -0.134 0.000 2.371 146 S HA -0.048 4.422 4.470 0.000 0.000 0.224 146 S C 2.379 176.758 174.600 -0.368 0.000 1.029 146 S CA 1.334 59.364 58.200 -0.283 0.000 0.978 146 S CB -0.185 62.799 63.200 -0.360 0.000 0.833 146 S HN 0.414 nan 8.310 nan 0.000 0.466 147 R N 0.801 121.185 120.500 -0.193 0.000 2.096 147 R HA -0.031 4.309 4.340 0.000 0.000 0.240 147 R C 2.351 178.661 176.300 0.016 0.000 1.139 147 R CA 1.712 57.801 56.100 -0.017 0.000 0.952 147 R CB -0.613 29.710 30.300 0.037 0.000 0.854 147 R HN 0.438 nan 8.270 nan 0.000 0.436 148 L N 0.029 121.245 121.223 -0.011 0.000 1.989 148 L HA -0.204 4.136 4.340 0.000 0.000 0.211 148 L C 2.129 179.039 176.870 0.067 0.000 1.071 148 L CA 1.644 56.503 54.840 0.033 0.000 0.749 148 L CB -0.319 41.733 42.059 -0.011 0.000 0.890 148 L HN 0.188 nan 8.230 nan 0.000 0.431 149 V N -1.020 118.889 119.914 -0.009 0.000 2.332 149 V HA -0.312 3.808 4.120 0.000 0.000 0.248 149 V C 2.709 178.805 176.094 0.004 0.000 1.055 149 V CA 2.024 64.312 62.300 -0.020 0.000 1.038 149 V CB -0.452 31.334 31.823 -0.062 0.000 0.651 149 V HN 0.501 nan 8.190 nan 0.000 0.450 150 S N -1.006 114.697 115.700 0.004 0.000 2.399 150 S HA -0.189 4.281 4.470 0.000 0.000 0.231 150 S C 1.821 176.491 174.600 0.117 0.000 1.022 150 S CA 1.655 59.893 58.200 0.063 0.000 0.983 150 S CB -0.398 62.875 63.200 0.121 0.000 0.803 150 S HN 0.592 nan 8.310 nan 0.000 0.480 151 F N 1.744 121.691 119.950 -0.004 0.000 2.163 151 F HA 0.170 4.697 4.527 0.000 0.000 0.297 151 F C 1.722 177.521 175.800 -0.001 0.000 1.094 151 F CA 1.095 59.093 58.000 -0.003 0.000 1.290 151 F CB -0.294 38.700 39.000 -0.010 0.000 1.017 151 F HN 0.153 nan 8.300 nan 0.000 0.483 152 L N -0.248 120.979 121.223 0.007 0.000 2.083 152 L HA -0.232 4.108 4.340 0.000 0.000 0.209 152 L C 2.417 179.221 176.870 -0.111 0.000 1.083 152 L CA 1.050 55.839 54.840 -0.085 0.000 0.752 152 L CB -0.751 41.296 42.059 -0.020 0.000 0.899 152 L HN 0.220 nan 8.230 nan 0.000 0.433 153 L N -0.528 120.654 121.223 -0.069 0.000 2.093 153 L HA -0.221 4.119 4.340 0.000 0.000 0.208 153 L C 2.489 179.313 176.870 -0.076 0.000 1.085 153 L CA 1.218 56.025 54.840 -0.056 0.000 0.755 153 L CB -0.334 41.709 42.059 -0.026 0.000 0.904 153 L HN 0.218 nan 8.230 nan 0.000 0.435 154 I N -0.230 120.272 120.570 -0.113 0.000 2.163 154 I HA -0.343 3.827 4.170 0.000 0.000 0.243 154 I C 2.421 178.464 176.117 -0.122 0.000 1.085 154 I CA 1.483 62.706 61.300 -0.129 0.000 1.347 154 I CB -0.173 37.721 38.000 -0.177 0.000 1.044 154 I HN 0.229 nan 8.210 nan 0.000 0.408 155 L N -0.534 120.563 121.223 -0.210 0.000 2.093 155 L HA -0.251 4.089 4.340 0.000 0.000 0.208 155 L C 2.750 179.645 176.870 0.041 0.000 1.085 155 L CA 1.065 55.864 54.840 -0.069 0.000 0.755 155 L CB -0.587 41.334 42.059 -0.231 0.000 0.904 155 L HN 0.412 nan 8.230 nan 0.000 0.435 156 C N 0.184 119.467 119.300 -0.028 0.000 2.413 156 C HA -0.215 4.245 4.460 0.000 0.000 0.277 156 C C 3.007 177.985 174.990 -0.019 0.000 1.228 156 C CA 1.508 60.518 59.018 -0.013 0.000 1.731 156 C CB -0.898 26.824 27.740 -0.029 0.000 2.042 156 C HN 0.584 nan 8.230 nan 0.000 0.468 157 R N 0.873 121.346 120.500 -0.044 0.000 2.148 157 R HA -0.058 4.282 4.340 0.000 0.000 0.227 157 R C 1.195 177.420 176.300 -0.125 0.000 1.103 157 R CA 2.258 58.317 56.100 -0.069 0.000 0.983 157 R CB -0.499 29.763 30.300 -0.064 0.000 0.874 157 R HN 0.429 nan 8.270 nan 0.000 0.451 158 D N -1.219 119.077 120.400 -0.174 0.000 2.388 158 D HA 0.091 4.731 4.640 0.000 0.000 0.208 158 D C 0.226 176.090 176.300 -0.728 0.000 1.035 158 D CA 0.720 54.443 54.000 -0.461 0.000 0.875 158 D CB 0.358 40.821 40.800 -0.561 0.000 0.984 158 D HN 0.298 nan 8.370 nan 0.000 0.508 159 F N 0.119 120.028 119.950 -0.069 0.000 2.825 159 F HA 0.336 4.863 4.527 0.000 0.000 0.322 159 F C 1.156 176.932 175.800 -0.039 0.000 1.127 159 F CA -0.622 57.348 58.000 -0.049 0.000 1.164 159 F CB 1.009 39.980 39.000 -0.047 0.000 1.101 159 F HN -0.245 nan 8.300 nan 0.000 0.529 160 G N 1.271 110.114 108.800 0.072 0.000 2.353 160 G HA2 0.496 4.456 3.960 0.000 0.000 0.284 160 G HA3 0.496 4.456 3.960 0.000 0.000 0.284 160 G C -1.101 173.813 174.900 0.024 0.000 1.172 160 G CA -0.253 44.873 45.100 0.044 0.000 0.854 160 G HN 0.074 nan 8.290 nan 0.000 0.485 161 I N 3.021 123.610 120.570 0.031 0.000 2.460 161 I HA 0.487 4.658 4.170 0.000 0.000 0.298 161 I C -2.203 173.928 176.117 0.024 0.000 0.989 161 I CA -2.813 58.501 61.300 0.022 0.000 1.173 161 I CB 2.247 40.264 38.000 0.027 0.000 1.338 161 I HN 0.223 nan 8.210 nan 0.000 0.456 162 P HA 0.160 nan 4.420 nan 0.000 0.265 162 P C -1.327 175.991 177.300 0.031 0.000 1.193 162 P CA 0.087 63.201 63.100 0.023 0.000 0.765 162 P CB 0.478 32.188 31.700 0.017 0.000 0.823 163 S N 2.691 118.415 115.700 0.040 0.000 2.697 163 S HA 0.648 5.119 4.470 0.000 0.000 0.289 163 S C -2.172 172.455 174.600 0.045 0.000 1.149 163 S CA -1.335 56.892 58.200 0.045 0.000 0.850 163 S CB 1.184 64.420 63.200 0.060 0.000 1.151 163 S HN 0.107 nan 8.310 nan 0.000 0.491 164 P HA 0.119 nan 4.420 nan 0.000 0.221 164 P C 0.274 177.598 177.300 0.039 0.000 1.150 164 P CA 0.891 64.009 63.100 0.031 0.000 0.800 164 P CB -0.082 31.631 31.700 0.021 0.000 0.787 165 D N -1.129 119.311 120.400 0.067 0.000 2.363 165 D HA 0.157 4.797 4.640 0.000 0.000 0.226 165 D C 1.485 177.905 176.300 0.200 0.000 1.020 165 D CA 1.150 55.218 54.000 0.113 0.000 0.892 165 D CB 0.260 41.155 40.800 0.158 0.000 0.900 165 D HN 0.208 nan 8.370 nan 0.000 0.531 166 G N 0.154 109.034 108.800 0.134 0.000 2.254 166 G HA2 -0.130 3.830 3.960 0.000 0.000 0.193 166 G HA3 -0.130 3.830 3.960 0.000 0.000 0.193 166 G C -1.216 173.733 174.900 0.081 0.000 1.233 166 G CA -0.626 44.553 45.100 0.131 0.000 1.290 166 G HN 0.035 nan 8.290 nan 0.000 0.517 167 I N 2.491 123.098 120.570 0.061 0.000 2.359 167 I HA 0.411 4.581 4.170 0.000 0.000 0.284 167 I C 0.355 176.485 176.117 0.022 0.000 1.018 167 I CA -0.343 60.976 61.300 0.032 0.000 1.173 167 I CB 0.273 38.280 38.000 0.013 0.000 1.326 167 I HN 0.350 nan 8.210 nan 0.000 0.462 168 T N 7.318 121.893 114.554 0.035 0.000 2.761 168 T HA 0.401 4.751 4.350 0.000 0.000 0.296 168 T C 0.730 175.448 174.700 0.030 0.000 0.934 168 T CA -0.146 61.974 62.100 0.033 0.000 1.091 168 T CB 0.479 69.376 68.868 0.048 0.000 0.896 168 T HN 0.250 nan 8.240 nan 0.000 0.515 169 I N 3.562 124.143 120.570 0.019 0.000 2.406 169 I HA 0.025 4.195 4.170 0.000 0.000 0.293 169 I C 0.913 177.054 176.117 0.040 0.000 1.101 169 I CA -0.113 61.207 61.300 0.034 0.000 1.334 169 I CB 0.350 38.353 38.000 0.005 0.000 1.421 169 I HN 0.538 nan 8.210 nan 0.000 0.513 170 D N 8.493 128.938 120.400 0.075 0.000 2.885 170 D HA 0.269 4.909 4.640 0.000 0.000 0.234 170 D C -1.021 175.302 176.300 0.039 0.000 1.129 170 D CA -0.030 54.008 54.000 0.063 0.000 0.991 170 D CB -0.431 40.419 40.800 0.082 0.000 1.137 170 D HN 0.273 nan 8.370 nan 0.000 0.459 171 L N -1.071 120.144 121.223 -0.014 0.000 2.549 171 L HA 0.488 4.828 4.340 0.000 0.000 0.259 171 L C -0.710 176.111 176.870 -0.082 0.000 0.934 171 L CA -1.179 53.620 54.840 -0.068 0.000 0.865 171 L CB 1.123 43.091 42.059 -0.152 0.000 1.352 171 L HN -0.397 nan 8.230 nan 0.000 0.410 172 K N 3.448 123.792 120.400 -0.092 0.000 2.349 172 K HA 0.579 4.899 4.320 0.000 0.000 0.288 172 K C -0.944 175.567 176.600 -0.148 0.000 1.058 172 K CA 0.032 56.264 56.287 -0.093 0.000 0.953 172 K CB 1.012 33.463 32.500 -0.082 0.000 0.997 172 K HN 0.679 nan 8.250 nan 0.000 0.477 173 L N 2.464 123.621 121.223 -0.111 0.000 2.446 173 L HA 0.132 4.473 4.340 0.000 0.000 0.268 173 L C 0.145 176.990 176.870 -0.042 0.000 0.975 173 L CA -0.696 54.059 54.840 -0.143 0.000 0.848 173 L CB 2.025 44.031 42.059 -0.088 0.000 1.225 173 L HN 0.668 nan 8.230 nan 0.000 0.410 174 S N 0.158 115.818 115.700 -0.066 0.000 2.579 174 S HA 0.136 4.607 4.470 0.000 0.000 0.275 174 S C 1.117 175.788 174.600 0.118 0.000 1.345 174 S CA -0.354 57.861 58.200 0.025 0.000 1.031 174 S CB 0.681 63.860 63.200 -0.035 0.000 0.892 174 S HN 0.637 nan 8.310 nan 0.000 0.529 175 H N 0.560 119.607 119.070 -0.039 0.000 2.422 175 H HA -0.156 4.401 4.556 0.000 0.000 0.298 175 H C 2.234 177.545 175.328 -0.029 0.000 1.098 175 H CA 1.770 57.803 56.048 -0.024 0.000 1.315 175 H CB 0.090 29.840 29.762 -0.020 0.000 1.382 175 H HN 0.773 nan 8.280 nan 0.000 0.523 176 Q N 0.722 120.580 119.800 0.097 0.000 2.046 176 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 176 Q C 2.605 178.617 176.000 0.019 0.000 0.975 176 Q CA 1.164 56.989 55.803 0.037 0.000 0.836 176 Q CB -0.033 28.712 28.738 0.012 0.000 0.896 176 Q HN 0.429 nan 8.270 nan 0.000 0.428 177 A N 0.961 123.779 122.820 -0.004 0.000 1.892 177 A HA -0.223 4.097 4.320 0.000 0.000 0.218 177 A C 2.004 179.649 177.584 0.102 0.000 1.188 177 A CA 1.612 53.645 52.037 -0.006 0.000 0.631 177 A CB -0.855 18.006 19.000 -0.232 0.000 0.822 177 A HN 0.498 nan 8.150 nan 0.000 0.447 178 I N -0.444 120.166 120.570 0.066 0.000 2.163 178 I HA -0.314 3.856 4.170 0.000 0.000 0.243 178 I C 3.036 179.078 176.117 -0.124 0.000 1.085 178 I CA 1.164 62.472 61.300 0.014 0.000 1.347 178 I CB -0.516 37.496 38.000 0.019 0.000 1.044 178 I HN 0.395 nan 8.210 nan 0.000 0.408 179 A N 0.643 123.426 122.820 -0.062 0.000 1.865 179 A HA -0.258 4.062 4.320 0.000 0.000 0.217 179 A C 2.197 179.734 177.584 -0.080 0.000 1.191 179 A CA 1.981 53.975 52.037 -0.072 0.000 0.623 179 A CB -0.733 18.253 19.000 -0.022 0.000 0.826 179 A HN 0.459 nan 8.150 nan 0.000 0.444 180 E N -0.416 119.764 120.200 -0.035 0.000 2.110 180 E HA -0.086 4.264 4.350 0.000 0.000 0.193 180 E C 2.256 178.825 176.600 -0.052 0.000 0.988 180 E CA 0.911 57.300 56.400 -0.020 0.000 0.804 180 E CB -0.279 29.436 29.700 0.025 0.000 0.745 180 E HN 0.630 nan 8.360 nan 0.000 0.458 181 A N 1.560 124.330 122.820 -0.084 0.000 1.930 181 A HA -0.125 4.195 4.320 0.000 0.000 0.217 181 A C 2.187 179.582 177.584 -0.314 0.000 1.175 181 A CA 1.195 53.120 52.037 -0.186 0.000 0.627 181 A CB -0.619 18.246 19.000 -0.225 0.000 0.815 181 A HN 0.422 nan 8.150 nan 0.000 0.443 182 I N -4.810 115.524 120.570 -0.394 0.000 3.883 182 I HA 0.472 4.642 4.170 0.000 0.000 0.326 182 I C 1.033 177.050 176.117 -0.167 0.000 1.283 182 I CA 0.598 61.694 61.300 -0.341 0.000 1.161 182 I CB -0.111 37.629 38.000 -0.434 0.000 1.012 182 I HN 0.368 nan 8.210 nan 0.000 0.421 183 G N 1.660 110.386 108.800 -0.125 0.000 2.149 183 G HA2 -0.268 3.692 3.960 0.000 0.000 0.235 183 G HA3 -0.268 3.692 3.960 0.000 0.000 0.235 183 G C 0.100 174.963 174.900 -0.063 0.000 1.018 183 G CA 0.448 45.503 45.100 -0.075 0.000 0.728 183 G HN 0.578 nan 8.290 nan 0.000 0.508 184 S N -1.279 114.378 115.700 -0.071 0.000 2.753 184 S HA 0.912 5.382 4.470 0.000 0.000 0.302 184 S C 0.669 175.248 174.600 -0.035 0.000 1.104 184 S CA 0.699 58.867 58.200 -0.053 0.000 0.968 184 S CB 1.327 64.488 63.200 -0.065 0.000 1.278 184 S HN 1.335 nan 8.310 nan 0.000 0.549 185 T N -1.118 113.421 114.554 -0.024 0.000 2.932 185 T HA 0.467 4.817 4.350 0.000 0.000 0.289 185 T C 0.799 175.498 174.700 -0.001 0.000 1.039 185 T CA -0.763 61.331 62.100 -0.010 0.000 1.024 185 T CB 1.418 70.283 68.868 -0.006 0.000 1.090 185 T HN 0.606 nan 8.240 nan 0.000 0.496 186 R N 0.707 121.215 120.500 0.013 0.000 2.120 186 R HA -0.042 4.298 4.340 0.000 0.000 0.234 186 R C 1.873 178.204 176.300 0.051 0.000 1.123 186 R CA 1.165 57.290 56.100 0.041 0.000 0.975 186 R CB -0.668 29.657 30.300 0.041 0.000 0.866 186 R HN 0.640 nan 8.270 nan 0.000 0.446 187 V N 0.363 120.294 119.914 0.028 0.000 2.233 187 V HA -0.297 3.824 4.120 0.000 0.000 0.247 187 V C 2.193 178.303 176.094 0.027 0.000 1.050 187 V CA 2.466 64.782 62.300 0.027 0.000 1.010 187 V CB -0.695 31.136 31.823 0.013 0.000 0.637 187 V HN 0.469 nan 8.190 nan 0.000 0.444 188 T N -0.083 114.477 114.554 0.011 0.000 2.643 188 T HA -0.179 4.171 4.350 0.000 0.000 0.264 188 T C 1.960 176.656 174.700 -0.007 0.000 1.045 188 T CA 1.734 63.833 62.100 -0.000 0.000 1.155 188 T CB -0.405 68.456 68.868 -0.012 0.000 0.863 188 T HN 0.239 nan 8.240 nan 0.000 0.420 189 V N 1.610 121.515 119.914 -0.016 0.000 2.380 189 V HA -0.241 3.879 4.120 0.000 0.000 0.251 189 V C 2.788 178.843 176.094 -0.065 0.000 1.063 189 V CA 2.139 64.406 62.300 -0.055 0.000 1.055 189 V CB -1.178 30.604 31.823 -0.067 0.000 0.657 189 V HN 0.557 nan 8.190 nan 0.000 0.455 190 T N 0.137 114.733 114.554 0.070 0.000 2.833 190 T HA -0.202 4.148 4.350 0.000 0.000 0.269 190 T C 1.944 176.697 174.700 0.088 0.000 1.054 190 T CA 1.933 64.163 62.100 0.217 0.000 1.135 190 T CB -0.179 68.847 68.868 0.264 0.000 0.869 190 T HN 0.687 nan 8.240 nan 0.000 0.466 191 R N 0.778 121.301 120.500 0.039 0.000 2.156 191 R HA 0.285 4.625 4.340 0.000 0.000 0.207 191 R C 2.088 178.388 176.300 -0.000 0.000 1.040 191 R CA 0.913 57.027 56.100 0.022 0.000 1.013 191 R CB -0.978 29.332 30.300 0.017 0.000 0.931 191 R HN 0.285 nan 8.270 nan 0.000 0.465 192 L N 0.535 121.747 121.223 -0.018 0.000 2.017 192 L HA -0.048 4.292 4.340 0.000 0.000 0.208 192 L C 2.344 179.189 176.870 -0.041 0.000 1.073 192 L CA 1.322 56.144 54.840 -0.031 0.000 0.745 192 L CB -0.517 41.517 42.059 -0.040 0.000 0.894 192 L HN 0.169 nan 8.230 nan 0.000 0.432 193 L N -0.504 120.678 121.223 -0.069 0.000 2.042 193 L HA -0.166 4.174 4.340 0.000 0.000 0.210 193 L C 2.683 179.536 176.870 -0.029 0.000 1.076 193 L CA 1.400 56.191 54.840 -0.081 0.000 0.749 193 L CB -1.225 40.730 42.059 -0.173 0.000 0.893 193 L HN 0.346 nan 8.230 nan 0.000 0.432 194 G N -0.231 108.569 108.800 0.001 0.000 2.446 194 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 194 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 194 G C 1.130 176.037 174.900 0.011 0.000 1.168 194 G CA 1.037 46.150 45.100 0.021 0.000 0.771 194 G HN 0.292 nan 8.290 nan 0.000 0.551 195 D N 0.537 120.938 120.400 0.002 0.000 2.092 195 D HA -0.092 4.548 4.640 0.000 0.000 0.193 195 D C 2.694 178.993 176.300 -0.002 0.000 0.994 195 D CA 0.578 54.578 54.000 0.000 0.000 0.828 195 D CB -0.457 40.340 40.800 -0.006 0.000 0.963 195 D HN 0.292 nan 8.370 nan 0.000 0.450 196 L N 0.185 121.398 121.223 -0.016 0.000 2.042 196 L HA -0.176 4.164 4.340 0.000 0.000 0.210 196 L C 2.656 179.518 176.870 -0.014 0.000 1.076 196 L CA 1.163 55.989 54.840 -0.025 0.000 0.749 196 L CB -0.365 41.664 42.059 -0.051 0.000 0.893 196 L HN 0.015 nan 8.230 nan 0.000 0.432 197 R N 0.436 120.931 120.500 -0.008 0.000 2.073 197 R HA -0.201 4.139 4.340 0.000 0.000 0.229 197 R C 2.259 178.589 176.300 0.049 0.000 1.120 197 R CA 1.550 57.660 56.100 0.017 0.000 0.967 197 R CB -0.023 30.288 30.300 0.019 0.000 0.862 197 R HN 0.294 nan 8.270 nan 0.000 0.436 198 E N 0.280 120.500 120.200 0.035 0.000 2.097 198 E HA -0.148 4.203 4.350 0.000 0.000 0.196 198 E C 1.259 177.883 176.600 0.040 0.000 1.000 198 E CA 2.157 58.578 56.400 0.035 0.000 0.804 198 E CB -0.104 29.610 29.700 0.024 0.000 0.740 198 E HN 0.201 nan 8.360 nan 0.000 0.454 199 S N 0.229 115.950 115.700 0.036 0.000 2.607 199 S HA 0.039 4.509 4.470 0.000 0.000 0.224 199 S C 0.048 174.691 174.600 0.072 0.000 0.969 199 S CA 0.613 58.837 58.200 0.040 0.000 0.927 199 S CB -0.195 63.020 63.200 0.025 0.000 0.772 199 S HN 0.324 nan 8.310 nan 0.000 0.533 200 K N -0.167 120.299 120.400 0.111 0.000 3.192 200 K HA -0.170 4.150 4.320 0.000 0.000 0.278 200 K C 0.276 177.077 176.600 0.336 0.000 1.164 200 K CA 0.525 56.947 56.287 0.225 0.000 0.816 200 K CB -2.237 30.347 32.500 0.141 0.000 1.256 200 K HN 0.362 nan 8.250 nan 0.000 0.497 201 L N -0.306 121.008 121.223 0.152 0.000 2.316 201 L HA 0.265 4.606 4.340 0.000 0.000 0.207 201 L C 1.422 178.080 176.870 -0.354 0.000 1.070 201 L CA 0.350 55.221 54.840 0.051 0.000 0.820 201 L CB 0.018 42.073 42.059 -0.006 0.000 0.992 201 L HN 0.314 nan 8.230 nan 0.000 0.466 202 I N -2.863 117.435 120.570 -0.453 0.000 3.170 202 I HA 0.895 5.065 4.170 0.000 0.000 0.312 202 I C -0.818 174.915 176.117 -0.640 0.000 1.085 202 I CA -1.023 59.833 61.300 -0.740 0.000 0.999 202 I CB 2.085 39.881 38.000 -0.340 0.000 1.233 202 I HN -0.195 nan 8.210 nan 0.000 0.467 203 A N 2.871 125.408 122.820 -0.472 0.000 2.459 203 A HA 0.761 5.081 4.320 0.000 0.000 0.296 203 A C -1.052 176.518 177.584 -0.024 0.000 1.039 203 A CA -0.501 51.481 52.037 -0.092 0.000 0.698 203 A CB 1.238 20.325 19.000 0.145 0.000 1.261 203 A HN 0.650 nan 8.150 nan 0.000 0.405 204 I N 2.608 123.205 120.570 0.044 0.000 2.330 204 I HA 0.430 4.601 4.170 0.000 0.000 0.289 204 I C -0.567 175.656 176.117 0.176 0.000 1.001 204 I CA -0.350 61.000 61.300 0.083 0.000 1.193 204 I CB 1.322 39.370 38.000 0.081 0.000 1.345 204 I HN 0.784 nan 8.210 nan 0.000 0.461 205 H N 5.645 124.731 119.070 0.027 0.000 2.947 205 H HA 0.299 4.855 4.556 0.000 0.000 0.354 205 H C -0.700 174.640 175.328 0.020 0.000 1.085 205 H CA -1.231 54.835 56.048 0.030 0.000 1.253 205 H CB 1.273 31.060 29.762 0.042 0.000 1.757 205 H HN 0.402 nan 8.280 nan 0.000 0.523 206 K N 3.250 123.463 120.400 -0.311 0.000 3.156 206 K HA -0.205 4.115 4.320 0.000 0.000 0.266 206 K C 0.336 176.882 176.600 -0.091 0.000 0.966 206 K CA 1.282 57.429 56.287 -0.233 0.000 0.719 206 K CB -1.698 30.630 32.500 -0.288 0.000 1.333 206 K HN 1.024 nan 8.250 nan 0.000 0.468 207 K N -0.850 119.525 120.400 -0.042 0.000 3.125 207 K HA -0.266 4.054 4.320 0.000 0.000 0.268 207 K C -0.110 176.485 176.600 -0.008 0.000 1.078 207 K CA 2.038 58.315 56.287 -0.017 0.000 0.775 207 K CB -2.003 30.475 32.500 -0.037 0.000 1.253 207 K HN 0.551 nan 8.250 nan 0.000 0.486 208 R N -0.893 119.615 120.500 0.013 0.000 2.508 208 R HA 0.553 4.893 4.340 0.000 0.000 0.283 208 R C -0.380 175.936 176.300 0.026 0.000 1.120 208 R CA -0.700 55.408 56.100 0.014 0.000 0.958 208 R CB 1.377 31.683 30.300 0.010 0.000 1.215 208 R HN 0.412 nan 8.270 nan 0.000 0.427 209 I N 2.470 123.042 120.570 0.003 0.000 2.441 209 I HA 0.202 4.373 4.170 0.000 0.000 0.287 209 I C -0.030 176.063 176.117 -0.040 0.000 1.049 209 I CA 0.154 61.439 61.300 -0.025 0.000 1.381 209 I CB 1.577 39.552 38.000 -0.043 0.000 1.409 209 I HN 0.471 nan 8.210 nan 0.000 0.523 210 T N 6.052 120.556 114.554 -0.083 0.000 2.833 210 T HA 0.253 4.603 4.350 0.000 0.000 0.297 210 T C -0.356 174.168 174.700 -0.294 0.000 1.015 210 T CA -0.429 61.613 62.100 -0.097 0.000 0.963 210 T CB 1.498 70.371 68.868 0.009 0.000 0.955 210 T HN 0.430 nan 8.240 nan 0.000 0.449 211 V N 4.711 124.493 119.914 -0.221 0.000 2.406 211 V HA 0.404 4.525 4.120 0.000 0.000 0.272 211 V C 0.497 176.493 176.094 -0.162 0.000 1.043 211 V CA -0.203 61.919 62.300 -0.298 0.000 0.915 211 V CB -0.133 31.594 31.823 -0.161 0.000 0.988 211 V HN 0.762 nan 8.190 nan 0.000 0.466 212 F N 3.853 123.804 119.950 0.000 0.000 2.186 212 F HA 0.178 4.705 4.527 0.000 0.000 0.299 212 F C 1.443 177.241 175.800 -0.002 0.000 1.090 212 F CA 1.023 59.022 58.000 -0.001 0.000 1.307 212 F CB -0.235 38.762 39.000 -0.004 0.000 1.019 212 F HN 0.696 nan 8.300 nan 0.000 0.489 213 N N -0.254 118.538 118.700 0.153 0.000 2.549 213 N HA 0.155 4.895 4.740 0.000 0.000 0.290 213 N C -2.584 172.947 175.510 0.035 0.000 1.122 213 N CA -1.327 51.773 53.050 0.084 0.000 0.885 213 N CB 1.964 40.502 38.487 0.086 0.000 1.455 213 N HN -0.228 nan 8.380 nan 0.000 0.521 214 P HA -0.071 nan 4.420 nan 0.000 0.218 214 P C 1.549 178.850 177.300 0.002 0.000 1.149 214 P CA 0.593 63.691 63.100 -0.002 0.000 0.817 214 P CB 0.635 32.331 31.700 -0.006 0.000 0.785 215 V N 0.660 120.579 119.914 0.009 0.000 2.237 215 V HA -0.291 3.830 4.120 0.000 0.000 0.245 215 V C 2.536 178.636 176.094 0.010 0.000 1.046 215 V CA 2.327 64.633 62.300 0.009 0.000 1.007 215 V CB -1.809 30.020 31.823 0.011 0.000 0.638 215 V HN 0.109 nan 8.190 nan 0.000 0.445 216 A N -0.281 122.551 122.820 0.019 0.000 1.896 216 A HA -0.314 4.006 4.320 0.000 0.000 0.220 216 A C 2.313 179.904 177.584 0.012 0.000 1.206 216 A CA 2.627 54.678 52.037 0.023 0.000 0.647 216 A CB -0.891 18.135 19.000 0.043 0.000 0.828 216 A HN 0.485 nan 8.150 nan 0.000 0.455 217 L N 0.153 121.379 121.223 0.005 0.000 1.990 217 L HA -0.280 4.060 4.340 0.000 0.000 0.213 217 L C 3.115 179.976 176.870 -0.015 0.000 1.072 217 L CA 2.420 57.252 54.840 -0.013 0.000 0.755 217 L CB -0.472 41.570 42.059 -0.028 0.000 0.889 217 L HN 0.718 nan 8.230 nan 0.000 0.432 218 S N -0.504 115.190 115.700 -0.010 0.000 2.359 218 S HA -0.192 4.278 4.470 0.000 0.000 0.224 218 S C 1.402 175.997 174.600 -0.008 0.000 1.035 218 S CA 1.192 59.386 58.200 -0.010 0.000 1.018 218 S CB -0.952 62.248 63.200 -0.001 0.000 0.876 218 S HN 0.572 nan 8.310 nan 0.000 0.448 219 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 219 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481