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 2bme_1_A DATA FIRST_RESID 4 DATA SEQUENCE SETYDFLFKF LVIGNAGTGK SCLLHQFIEK KFKDDSNHTI GVEFGSKIIN DATA SEQUENCE VGGKYVKLQI WDTAGQERFR SVTRSYYRGA AGALLVYDIT SRETYNALTN DATA SEQUENCE WLTDARMLAS QNIVIILCGN KKDLDADREV TFLEASRFAQ ENELMFLETS DATA SEQUENCE ALTGENVEEA FVQCARKILN KIESGE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.564 174.600 -0.059 0.000 1.055 4 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 4 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 5 E N 2.668 122.836 120.200 -0.054 0.000 2.290 5 E HA 0.575 4.926 4.350 0.001 0.000 0.277 5 E C -0.042 176.539 176.600 -0.032 0.000 1.035 5 E CA 0.255 56.606 56.400 -0.080 0.000 0.873 5 E CB 1.035 30.683 29.700 -0.087 0.000 1.029 5 E HN 0.302 nan 8.360 nan 0.000 0.419 6 T N 3.136 117.628 114.554 -0.103 0.000 2.893 6 T HA 0.638 4.988 4.350 0.001 0.000 0.279 6 T C -1.421 173.286 174.700 0.012 0.000 0.991 6 T CA -0.359 61.677 62.100 -0.105 0.000 0.950 6 T CB 0.294 69.040 68.868 -0.203 0.000 1.223 6 T HN 0.503 nan 8.240 nan 0.000 0.585 7 Y N -1.374 118.884 120.300 -0.069 0.000 2.624 7 Y HA 0.552 5.102 4.550 0.001 0.000 0.334 7 Y C -0.072 175.810 175.900 -0.031 0.000 1.155 7 Y CA -1.139 56.963 58.100 0.003 0.000 1.046 7 Y CB 0.586 39.043 38.460 -0.005 0.000 1.316 7 Y HN 0.453 nan 8.280 nan 0.000 0.457 8 D N 0.721 121.185 120.400 0.106 0.000 2.388 8 D HA 0.174 4.815 4.640 0.001 0.000 0.208 8 D C -0.714 175.279 176.300 -0.511 0.000 1.035 8 D CA 1.067 54.944 54.000 -0.205 0.000 0.875 8 D CB 0.657 41.384 40.800 -0.121 0.000 0.984 8 D HN 0.324 nan 8.370 nan 0.000 0.508 9 F N 0.329 120.317 119.950 0.064 0.000 2.588 9 F HA 0.415 4.942 4.527 0.001 0.000 0.310 9 F C -0.718 174.977 175.800 -0.175 0.000 1.082 9 F CA -1.147 56.772 58.000 -0.135 0.000 0.929 9 F CB 2.224 40.944 39.000 -0.466 0.000 1.254 9 F HN -0.349 nan 8.300 nan 0.000 0.455 10 L N 3.749 124.981 121.223 0.015 0.000 2.372 10 L HA 0.710 5.050 4.340 0.001 0.000 0.274 10 L C -1.954 174.998 176.870 0.137 0.000 0.988 10 L CA -0.374 54.449 54.840 -0.028 0.000 0.833 10 L CB 0.652 42.793 42.059 0.137 0.000 1.236 10 L HN 0.336 nan 8.230 nan 0.000 0.410 11 F N 3.464 123.470 119.950 0.093 0.000 2.495 11 F HA 0.528 5.055 4.527 0.001 0.000 0.327 11 F C 0.142 176.007 175.800 0.109 0.000 1.103 11 F CA -1.156 56.919 58.000 0.125 0.000 0.949 11 F CB 1.673 40.751 39.000 0.129 0.000 1.142 11 F HN 0.383 nan 8.300 nan 0.000 0.457 12 K N 3.029 123.715 120.400 0.478 0.000 2.227 12 K HA 0.517 4.837 4.320 0.001 0.000 0.280 12 K C -1.660 175.342 176.600 0.671 0.000 1.041 12 K CA -0.144 56.442 56.287 0.498 0.000 0.905 12 K CB 0.513 33.301 32.500 0.481 0.000 1.068 12 K HN 0.346 nan 8.250 nan 0.000 0.470 13 F N 3.718 123.867 119.950 0.331 0.000 2.538 13 F HA 0.486 5.013 4.527 0.001 0.000 0.325 13 F C 0.029 176.005 175.800 0.293 0.000 1.066 13 F CA -1.275 56.880 58.000 0.258 0.000 0.946 13 F CB 1.307 40.443 39.000 0.226 0.000 1.199 13 F HN 0.309 nan 8.300 nan 0.000 0.473 14 L N 1.880 123.313 121.223 0.350 0.000 2.322 14 L HA 0.760 5.101 4.340 0.001 0.000 0.269 14 L C -0.958 175.987 176.870 0.125 0.000 1.012 14 L CA -1.234 53.749 54.840 0.238 0.000 0.815 14 L CB 2.065 44.188 42.059 0.108 0.000 1.295 14 L HN 0.142 nan 8.230 nan 0.000 0.438 15 V N 3.029 122.993 119.914 0.085 0.000 2.407 15 V HA 0.508 4.629 4.120 0.001 0.000 0.291 15 V C -0.152 175.886 176.094 -0.094 0.000 1.018 15 V CA -0.420 61.874 62.300 -0.010 0.000 0.842 15 V CB 1.565 33.417 31.823 0.048 0.000 0.996 15 V HN 0.606 nan 8.190 nan 0.000 0.426 16 I N 1.635 122.081 120.570 -0.207 0.000 2.892 16 I HA 1.117 5.288 4.170 0.001 0.000 0.306 16 I C 0.143 175.798 176.117 -0.770 0.000 1.078 16 I CA -0.756 60.281 61.300 -0.439 0.000 1.032 16 I CB 2.537 40.347 38.000 -0.317 0.000 1.229 16 I HN 0.848 nan 8.210 nan 0.000 0.435 17 G N 2.241 110.147 108.800 -1.490 0.000 2.339 17 G HA2 0.009 3.970 3.960 0.001 0.000 0.381 17 G HA3 0.009 3.970 3.960 0.001 0.000 0.381 17 G C -1.675 172.989 174.900 -0.394 0.000 1.400 17 G CA -1.056 43.306 45.100 -1.230 0.000 1.002 17 G HN 0.816 nan 8.290 nan 0.000 0.633 18 N N 0.079 118.825 118.700 0.077 0.000 2.381 18 N HA 0.518 5.259 4.740 0.001 0.000 0.241 18 N C 0.997 176.634 175.510 0.210 0.000 1.279 18 N CA 0.760 54.013 53.050 0.338 0.000 0.896 18 N CB 0.795 39.472 38.487 0.317 0.000 1.118 18 N HN 1.205 nan 8.380 nan 0.000 0.438 19 A N 0.194 123.162 122.820 0.246 0.000 2.531 19 A HA 0.431 4.752 4.320 0.001 0.000 0.236 19 A C 1.393 179.115 177.584 0.230 0.000 1.062 19 A CA 0.561 52.745 52.037 0.245 0.000 0.760 19 A CB -0.691 18.445 19.000 0.225 0.000 0.995 19 A HN 1.015 nan 8.150 nan 0.000 0.501 20 G N 0.849 109.781 108.800 0.220 0.000 2.176 20 G HA2 -0.278 3.683 3.960 0.001 0.000 0.253 20 G HA3 -0.278 3.683 3.960 0.001 0.000 0.253 20 G C 0.926 175.885 174.900 0.099 0.000 0.979 20 G CA 1.268 46.461 45.100 0.156 0.000 0.641 20 G HN 1.933 nan 8.290 nan 0.000 0.530 21 T N -2.151 112.456 114.554 0.087 0.000 3.043 21 T HA 0.424 4.775 4.350 0.001 0.000 0.263 21 T C 2.201 176.921 174.700 0.033 0.000 1.094 21 T CA 1.718 63.852 62.100 0.057 0.000 1.127 21 T CB 0.341 69.235 68.868 0.044 0.000 0.905 21 T HN 2.192 nan 8.240 nan 0.000 0.490 22 G N 1.222 110.046 108.800 0.040 0.000 2.148 22 G HA2 -0.181 3.780 3.960 0.001 0.000 0.157 22 G HA3 -0.181 3.780 3.960 0.001 0.000 0.157 22 G C 0.675 175.606 174.900 0.051 0.000 1.012 22 G CA 0.132 45.265 45.100 0.055 0.000 0.677 22 G HN 0.466 nan 8.290 nan 0.000 0.506 23 K N 0.585 121.001 120.400 0.027 0.000 2.009 23 K HA -0.081 4.240 4.320 0.001 0.000 0.210 23 K C 2.585 179.222 176.600 0.062 0.000 1.049 23 K CA 1.836 58.140 56.287 0.028 0.000 0.929 23 K CB -0.260 32.237 32.500 -0.006 0.000 0.714 23 K HN 0.311 nan 8.250 nan 0.000 0.440 24 S N 0.760 116.484 115.700 0.039 0.000 2.383 24 S HA -0.138 4.333 4.470 0.001 0.000 0.227 24 S C 2.230 176.864 174.600 0.056 0.000 1.026 24 S CA 1.075 59.294 58.200 0.031 0.000 0.981 24 S CB -0.329 62.862 63.200 -0.015 0.000 0.818 24 S HN 0.363 nan 8.310 nan 0.000 0.472 25 C N 1.306 120.639 119.300 0.056 0.000 2.435 25 C HA 0.096 4.556 4.460 0.001 0.000 0.279 25 C C 2.466 177.577 174.990 0.201 0.000 1.321 25 C CA 0.280 59.363 59.018 0.108 0.000 1.752 25 C CB -1.465 26.378 27.740 0.171 0.000 1.959 25 C HN 0.523 nan 8.230 nan 0.000 0.500 26 L N -0.010 121.322 121.223 0.182 0.000 2.056 26 L HA -0.139 4.201 4.340 0.001 0.000 0.207 26 L C 2.536 179.585 176.870 0.297 0.000 1.078 26 L CA 1.015 55.994 54.840 0.232 0.000 0.749 26 L CB -0.587 41.585 42.059 0.189 0.000 0.901 26 L HN 0.298 nan 8.230 nan 0.000 0.433 27 L N -0.602 120.771 121.223 0.249 0.000 2.046 27 L HA -0.255 4.086 4.340 0.001 0.000 0.208 27 L C 2.509 179.440 176.870 0.102 0.000 1.077 27 L CA 1.912 56.857 54.840 0.175 0.000 0.747 27 L CB -0.656 41.468 42.059 0.108 0.000 0.896 27 L HN 0.240 nan 8.230 nan 0.000 0.432 28 H N -1.427 117.657 119.070 0.023 0.000 2.387 28 H HA -0.189 4.367 4.556 0.001 0.000 0.299 28 H C 2.244 177.578 175.328 0.009 0.000 1.090 28 H CA 1.913 57.951 56.048 -0.017 0.000 1.332 28 H CB 0.169 29.909 29.762 -0.036 0.000 1.386 28 H HN 0.459 nan 8.280 nan 0.000 0.516 29 Q N -0.265 119.635 119.800 0.166 0.000 2.050 29 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 29 Q C 2.050 178.094 176.000 0.073 0.000 0.980 29 Q CA 1.894 57.775 55.803 0.130 0.000 0.840 29 Q CB -0.804 28.059 28.738 0.208 0.000 0.898 29 Q HN 0.531 nan 8.270 nan 0.000 0.424 30 F N 0.150 120.046 119.950 -0.089 0.000 2.095 30 F HA -0.124 4.403 4.527 0.001 0.000 0.298 30 F C 1.731 177.370 175.800 -0.269 0.000 1.104 30 F CA 1.555 59.424 58.000 -0.219 0.000 1.232 30 F CB -0.292 38.377 39.000 -0.551 0.000 0.987 30 F HN 0.162 nan 8.300 nan 0.000 0.475 31 I N -0.525 119.779 120.570 -0.443 0.000 2.277 31 I HA -0.151 4.020 4.170 0.001 0.000 0.243 31 I C 1.826 177.694 176.117 -0.416 0.000 1.094 31 I CA 1.409 62.391 61.300 -0.530 0.000 1.393 31 I CB -0.312 37.434 38.000 -0.423 0.000 1.078 31 I HN 0.044 nan 8.210 nan 0.000 0.417 32 E N 0.454 120.408 120.200 -0.411 0.000 2.460 32 E HA 0.067 4.417 4.350 0.001 0.000 0.200 32 E C 0.051 176.518 176.600 -0.221 0.000 1.011 32 E CA 0.049 56.226 56.400 -0.372 0.000 0.912 32 E CB 0.380 29.707 29.700 -0.622 0.000 0.953 32 E HN 0.059 nan 8.360 nan 0.000 0.494 33 K N 0.474 120.778 120.400 -0.161 0.000 3.129 33 K HA -0.214 4.106 4.320 0.001 0.000 0.273 33 K C -0.578 176.020 176.600 -0.004 0.000 1.123 33 K CA 1.018 57.270 56.287 -0.059 0.000 0.800 33 K CB -1.626 30.834 32.500 -0.068 0.000 1.238 33 K HN 0.255 nan 8.250 nan 0.000 0.492 34 K N -0.734 119.683 120.400 0.029 0.000 2.512 34 K HA 0.473 4.794 4.320 0.001 0.000 0.263 34 K C -0.970 175.800 176.600 0.284 0.000 0.966 34 K CA -1.050 55.315 56.287 0.130 0.000 0.851 34 K CB 1.279 33.840 32.500 0.102 0.000 1.395 34 K HN -0.097 nan 8.250 nan 0.000 0.440 35 F N 3.097 123.105 119.950 0.096 0.000 2.420 35 F HA 0.224 4.751 4.527 0.001 0.000 0.352 35 F C 0.609 176.442 175.800 0.054 0.000 1.108 35 F CA -0.865 57.184 58.000 0.082 0.000 1.162 35 F CB 1.136 40.156 39.000 0.034 0.000 1.118 35 F HN 0.604 nan 8.300 nan 0.000 0.510 36 K N 3.144 123.252 120.400 -0.487 0.000 3.192 36 K HA 0.111 4.432 4.320 0.001 0.000 0.269 36 K C -0.059 176.149 176.600 -0.653 0.000 1.270 36 K CA -0.091 55.853 56.287 -0.573 0.000 1.249 36 K CB -0.670 31.314 32.500 -0.860 0.000 1.528 36 K HN 0.536 nan 8.250 nan 0.000 0.360 37 D N 0.685 120.731 120.400 -0.591 0.000 2.390 37 D HA -0.159 4.481 4.640 0.001 0.000 0.235 37 D C 0.074 176.214 176.300 -0.268 0.000 1.040 37 D CA 0.331 54.033 54.000 -0.496 0.000 0.923 37 D CB 0.019 40.754 40.800 -0.107 0.000 0.886 37 D HN 0.570 nan 8.370 nan 0.000 0.532 38 D N -0.804 119.441 120.400 -0.258 0.000 2.491 38 D HA 0.044 4.684 4.640 0.001 0.000 0.228 38 D C -0.098 176.091 176.300 -0.184 0.000 1.183 38 D CA -0.542 53.354 54.000 -0.174 0.000 0.827 38 D CB -0.332 40.387 40.800 -0.135 0.000 0.989 38 D HN -0.028 nan 8.370 nan 0.000 0.494 39 S N 0.468 116.028 115.700 -0.234 0.000 2.505 39 S HA 0.206 4.677 4.470 0.001 0.000 0.276 39 S C -0.068 174.424 174.600 -0.179 0.000 1.274 39 S CA -0.500 57.571 58.200 -0.215 0.000 1.053 39 S CB 0.108 63.163 63.200 -0.242 0.000 0.919 39 S HN 0.188 nan 8.310 nan 0.000 0.490 40 N N 2.484 121.093 118.700 -0.152 0.000 2.525 40 N HA 0.300 5.040 4.740 0.001 0.000 0.288 40 N C -0.835 174.584 175.510 -0.152 0.000 1.242 40 N CA -0.713 52.237 53.050 -0.167 0.000 0.905 40 N CB 0.236 38.682 38.487 -0.068 0.000 1.258 40 N HN 0.657 nan 8.380 nan 0.000 0.551 41 H N 0.653 119.736 119.070 0.022 0.000 3.034 41 H HA 0.003 4.560 4.556 0.001 0.000 0.324 41 H C 0.107 175.446 175.328 0.018 0.000 1.015 41 H CA 0.772 56.845 56.048 0.041 0.000 1.429 41 H CB 0.127 29.940 29.762 0.084 0.000 1.429 41 H HN 0.251 nan 8.280 nan 0.000 0.585 42 T N 5.257 119.878 114.554 0.111 0.000 2.779 42 T HA 0.226 4.577 4.350 0.001 0.000 0.296 42 T C 1.352 175.989 174.700 -0.104 0.000 0.938 42 T CA -0.454 61.642 62.100 -0.006 0.000 1.119 42 T CB -0.324 68.526 68.868 -0.031 0.000 0.891 42 T HN 0.481 nan 8.240 nan 0.000 0.526 43 I N 0.973 121.453 120.570 -0.149 0.000 2.661 43 I HA 0.730 4.901 4.170 0.001 0.000 0.292 43 I C 0.778 176.606 176.117 -0.482 0.000 1.189 43 I CA -0.501 60.629 61.300 -0.285 0.000 1.123 43 I CB -0.196 37.859 38.000 0.091 0.000 1.709 43 I HN 0.771 nan 8.210 nan 0.000 0.566 44 G N 2.273 110.577 108.800 -0.827 0.000 2.113 44 G HA2 0.083 4.044 3.960 0.001 0.000 0.082 44 G HA3 0.083 4.044 3.960 0.001 0.000 0.082 44 G C -1.167 173.554 174.900 -0.299 0.000 1.155 44 G CA 0.048 44.871 45.100 -0.462 0.000 1.241 44 G HN 0.541 nan 8.290 nan 0.000 0.453 45 V N 1.284 121.131 119.914 -0.112 0.000 2.932 45 V HA 0.719 4.840 4.120 0.001 0.000 0.307 45 V C -1.095 175.059 176.094 0.099 0.000 1.147 45 V CA -0.507 61.766 62.300 -0.046 0.000 0.951 45 V CB 1.803 33.562 31.823 -0.106 0.000 1.031 45 V HN 0.799 nan 8.190 nan 0.000 0.426 46 E N 3.855 124.118 120.200 0.106 0.000 2.249 46 E HA 0.538 4.889 4.350 0.001 0.000 0.263 46 E C -1.843 174.834 176.600 0.127 0.000 0.950 46 E CA -0.597 55.874 56.400 0.118 0.000 0.827 46 E CB 3.064 32.789 29.700 0.041 0.000 1.220 46 E HN 0.512 nan 8.360 nan 0.000 0.411 47 F N 0.087 119.939 119.950 -0.162 0.000 2.556 47 F HA 0.634 5.162 4.527 0.001 0.000 0.314 47 F C -0.462 175.159 175.800 -0.298 0.000 1.106 47 F CA -0.256 57.479 58.000 -0.441 0.000 0.911 47 F CB 1.925 40.526 39.000 -0.665 0.000 1.190 47 F HN 0.456 nan 8.300 nan 0.000 0.448 48 G N 1.917 110.087 108.800 -1.051 0.000 2.642 48 G HA2 0.609 4.570 3.960 0.001 0.000 0.293 48 G HA3 0.609 4.570 3.960 0.001 0.000 0.293 48 G C -1.821 172.411 174.900 -1.114 0.000 1.341 48 G CA -0.679 43.929 45.100 -0.820 0.000 0.916 48 G HN 0.982 nan 8.290 nan 0.000 0.474 49 S N -0.613 114.704 115.700 -0.639 0.000 2.564 49 S HA 0.845 5.316 4.470 0.001 0.000 0.274 49 S C -1.008 173.379 174.600 -0.355 0.000 1.124 49 S CA -0.867 57.048 58.200 -0.476 0.000 0.869 49 S CB 2.634 65.651 63.200 -0.305 0.000 1.105 49 S HN 0.866 nan 8.310 nan 0.000 0.472 50 K N 1.449 121.655 120.400 -0.324 0.000 2.542 50 K HA 0.533 4.853 4.320 0.001 0.000 0.259 50 K C -1.818 174.647 176.600 -0.225 0.000 0.932 50 K CA -0.708 55.382 56.287 -0.328 0.000 0.820 50 K CB 1.532 33.692 32.500 -0.567 0.000 1.345 50 K HN 0.809 nan 8.250 nan 0.000 0.432 51 I N 6.266 126.734 120.570 -0.168 0.000 2.315 51 I HA 0.334 4.505 4.170 0.001 0.000 0.291 51 I C 0.255 176.373 176.117 0.003 0.000 1.006 51 I CA -0.863 60.398 61.300 -0.065 0.000 1.265 51 I CB 0.828 38.820 38.000 -0.013 0.000 1.387 51 I HN 0.508 nan 8.210 nan 0.000 0.475 52 I N 3.002 123.606 120.570 0.057 0.000 2.750 52 I HA 0.546 4.717 4.170 0.001 0.000 0.308 52 I C -0.391 175.781 176.117 0.091 0.000 1.016 52 I CA -0.853 60.500 61.300 0.088 0.000 1.098 52 I CB 1.851 39.925 38.000 0.123 0.000 1.279 52 I HN 0.410 nan 8.210 nan 0.000 0.454 53 N N 3.808 122.521 118.700 0.021 0.000 2.485 53 N HA 0.327 5.067 4.740 0.001 0.000 0.243 53 N C -1.345 174.097 175.510 -0.112 0.000 0.987 53 N CA -0.360 52.584 53.050 -0.176 0.000 0.940 53 N CB 1.413 39.780 38.487 -0.200 0.000 1.122 53 N HN 0.547 nan 8.380 nan 0.000 0.509 54 V N 2.780 122.623 119.914 -0.118 0.000 2.257 54 V HA 0.430 4.550 4.120 0.001 0.000 0.269 54 V C 1.175 177.228 176.094 -0.069 0.000 1.040 54 V CA -0.335 61.934 62.300 -0.053 0.000 0.813 54 V CB 0.525 32.343 31.823 -0.008 0.000 1.065 54 V HN 0.856 nan 8.190 nan 0.000 0.457 55 G N 3.389 112.150 108.800 -0.066 0.000 2.198 55 G HA2 0.008 3.969 3.960 0.001 0.000 0.260 55 G HA3 0.008 3.969 3.960 0.001 0.000 0.260 55 G C 1.125 175.981 174.900 -0.073 0.000 1.025 55 G CA 0.576 45.646 45.100 -0.051 0.000 0.769 55 G HN 2.116 nan 8.290 nan 0.000 0.507 56 G N -1.623 107.082 108.800 -0.158 0.000 2.176 56 G HA2 -0.250 3.710 3.960 0.001 0.000 0.253 56 G HA3 -0.250 3.710 3.960 0.001 0.000 0.253 56 G C 0.310 175.068 174.900 -0.237 0.000 0.979 56 G CA 1.014 45.994 45.100 -0.201 0.000 0.641 56 G HN 1.084 nan 8.290 nan 0.000 0.530 57 K N 0.266 120.571 120.400 -0.159 0.000 2.227 57 K HA 0.544 4.864 4.320 0.001 0.000 0.280 57 K C -0.702 175.831 176.600 -0.111 0.000 1.041 57 K CA -0.656 55.632 56.287 0.002 0.000 0.905 57 K CB 0.808 33.433 32.500 0.208 0.000 1.068 57 K HN 0.213 nan 8.250 nan 0.000 0.470 58 Y N 1.430 121.825 120.300 0.158 0.000 2.350 58 Y HA 0.214 4.764 4.550 0.001 0.000 0.340 58 Y C 0.105 176.103 175.900 0.165 0.000 1.006 58 Y CA -0.749 57.427 58.100 0.127 0.000 1.166 58 Y CB 0.996 39.515 38.460 0.099 0.000 1.168 58 Y HN 0.166 nan 8.280 nan 0.000 0.502 59 V N 4.732 124.758 119.914 0.187 0.000 2.378 59 V HA 0.286 4.406 4.120 0.001 0.000 0.288 59 V C -0.248 175.799 176.094 -0.077 0.000 1.016 59 V CA -1.427 60.878 62.300 0.009 0.000 0.840 59 V CB 1.402 33.157 31.823 -0.113 0.000 0.994 59 V HN 0.595 nan 8.190 nan 0.000 0.431 60 K N 5.340 125.619 120.400 -0.201 0.000 2.227 60 K HA 0.579 4.900 4.320 0.001 0.000 0.280 60 K C -1.012 175.391 176.600 -0.327 0.000 1.041 60 K CA -0.458 55.619 56.287 -0.350 0.000 0.905 60 K CB 0.694 32.723 32.500 -0.784 0.000 1.068 60 K HN 0.627 nan 8.250 nan 0.000 0.470 61 L N 4.906 125.954 121.223 -0.291 0.000 2.272 61 L HA 0.297 4.638 4.340 0.001 0.000 0.289 61 L C -0.125 176.567 176.870 -0.297 0.000 1.032 61 L CA -0.628 53.998 54.840 -0.357 0.000 0.810 61 L CB 1.577 43.392 42.059 -0.407 0.000 1.205 61 L HN 0.570 nan 8.230 nan 0.000 0.422 62 Q N 4.847 124.534 119.800 -0.188 0.000 2.368 62 Q HA 0.534 4.874 4.340 0.001 0.000 0.256 62 Q C -0.938 174.911 176.000 -0.252 0.000 0.980 62 Q CA -0.283 55.421 55.803 -0.165 0.000 0.887 62 Q CB 2.221 31.100 28.738 0.235 0.000 1.221 62 Q HN 0.554 nan 8.270 nan 0.000 0.458 63 I N 1.941 122.094 120.570 -0.696 0.000 2.389 63 I HA 0.302 4.472 4.170 0.001 0.000 0.288 63 I C -0.949 174.856 176.117 -0.521 0.000 0.999 63 I CA -0.683 60.419 61.300 -0.331 0.000 1.129 63 I CB 1.080 38.983 38.000 -0.162 0.000 1.288 63 I HN 0.457 nan 8.210 nan 0.000 0.444 64 W N 5.101 126.480 121.300 0.131 0.000 2.308 64 W HA 0.285 4.945 4.660 0.001 0.000 0.311 64 W C 0.014 176.543 176.519 0.017 0.000 1.088 64 W CA -0.415 57.003 57.345 0.122 0.000 1.309 64 W CB 0.759 30.329 29.460 0.184 0.000 1.229 64 W HN 0.347 nan 8.180 nan 0.000 0.427 65 D N 3.372 123.846 120.400 0.125 0.000 2.380 65 D HA 0.146 4.787 4.640 0.001 0.000 0.230 65 D C 0.273 176.581 176.300 0.012 0.000 1.154 65 D CA -0.122 53.915 54.000 0.061 0.000 0.859 65 D CB 0.730 41.548 40.800 0.031 0.000 1.045 65 D HN 0.264 nan 8.370 nan 0.000 0.495 66 T N 0.665 115.201 114.554 -0.031 0.000 2.902 66 T HA 0.681 5.032 4.350 0.001 0.000 0.280 66 T C 0.373 175.046 174.700 -0.046 0.000 0.992 66 T CA -0.989 61.051 62.100 -0.100 0.000 1.015 66 T CB 1.441 70.236 68.868 -0.122 0.000 1.044 66 T HN 0.398 nan 8.240 nan 0.000 0.520 67 A N 0.773 123.555 122.820 -0.063 0.000 2.409 67 A HA 0.585 4.905 4.320 0.001 0.000 0.262 67 A C 1.427 179.123 177.584 0.187 0.000 1.113 67 A CA -0.237 51.803 52.037 0.005 0.000 0.790 67 A CB -0.157 18.723 19.000 -0.199 0.000 1.046 67 A HN 1.161 nan 8.150 nan 0.000 0.496 68 G N 1.226 110.160 108.800 0.223 0.000 2.603 68 G HA2 0.072 4.033 3.960 0.001 0.000 0.214 68 G HA3 0.072 4.033 3.960 0.001 0.000 0.214 68 G C 0.647 175.753 174.900 0.343 0.000 1.140 68 G CA -0.049 45.246 45.100 0.326 0.000 0.800 68 G HN 0.787 nan 8.290 nan 0.000 0.533 69 Q N 0.541 120.521 119.800 0.299 0.000 2.330 69 Q HA 0.055 4.396 4.340 0.001 0.000 0.279 69 Q C 0.962 177.072 176.000 0.183 0.000 1.024 69 Q CA -0.210 55.718 55.803 0.208 0.000 0.900 69 Q CB 0.912 29.758 28.738 0.181 0.000 1.221 69 Q HN 0.199 nan 8.270 nan 0.000 0.396 70 E N 2.729 122.976 120.200 0.077 0.000 2.171 70 E HA -0.253 4.097 4.350 0.001 0.000 0.197 70 E C 1.839 178.421 176.600 -0.030 0.000 0.997 70 E CA 1.326 57.738 56.400 0.020 0.000 0.810 70 E CB 0.042 29.732 29.700 -0.016 0.000 0.738 70 E HN 0.599 nan 8.360 nan 0.000 0.467 71 R N -0.541 119.886 120.500 -0.122 0.000 2.193 71 R HA -0.104 4.237 4.340 0.001 0.000 0.229 71 R C 1.247 177.334 176.300 -0.355 0.000 1.110 71 R CA 1.132 57.061 56.100 -0.286 0.000 0.988 71 R CB -0.422 29.616 30.300 -0.435 0.000 0.871 71 R HN 0.051 nan 8.270 nan 0.000 0.458 72 F N 0.332 120.306 119.950 0.039 0.000 2.641 72 F HA 0.348 4.875 4.527 0.001 0.000 0.302 72 F C 1.922 177.763 175.800 0.068 0.000 1.098 72 F CA -0.661 57.373 58.000 0.057 0.000 1.318 72 F CB 0.260 39.301 39.000 0.068 0.000 1.035 72 F HN -0.113 nan 8.300 nan 0.000 0.551 73 R N 1.078 121.674 120.500 0.161 0.000 2.096 73 R HA -0.145 4.195 4.340 0.001 0.000 0.235 73 R C 2.339 178.715 176.300 0.126 0.000 1.127 73 R CA 1.893 58.063 56.100 0.118 0.000 0.968 73 R CB -0.731 29.568 30.300 -0.001 0.000 0.861 73 R HN 0.278 nan 8.270 nan 0.000 0.440 74 S N -1.260 114.505 115.700 0.109 0.000 2.428 74 S HA -0.050 4.420 4.470 0.001 0.000 0.230 74 S C 1.972 176.663 174.600 0.153 0.000 1.014 74 S CA 1.031 59.296 58.200 0.108 0.000 0.957 74 S CB -0.399 62.842 63.200 0.069 0.000 0.784 74 S HN 0.068 nan 8.310 nan 0.000 0.499 75 V N 2.109 122.143 119.914 0.201 0.000 2.270 75 V HA -0.138 3.983 4.120 0.001 0.000 0.245 75 V C 2.918 179.178 176.094 0.277 0.000 1.043 75 V CA 2.300 64.746 62.300 0.243 0.000 1.014 75 V CB -1.477 30.519 31.823 0.288 0.000 0.645 75 V HN 0.551 nan 8.190 nan 0.000 0.447 76 T N -0.296 114.391 114.554 0.221 0.000 2.720 76 T HA -0.228 4.123 4.350 0.001 0.000 0.268 76 T C 2.027 176.834 174.700 0.179 0.000 1.037 76 T CA 1.565 63.762 62.100 0.162 0.000 1.144 76 T CB -0.289 68.705 68.868 0.211 0.000 0.864 76 T HN 0.376 nan 8.240 nan 0.000 0.444 77 R N 1.243 121.885 120.500 0.237 0.000 2.152 77 R HA -0.062 4.278 4.340 0.001 0.000 0.232 77 R C 2.750 179.220 176.300 0.282 0.000 1.117 77 R CA 1.424 57.723 56.100 0.330 0.000 0.981 77 R CB -0.294 30.166 30.300 0.266 0.000 0.870 77 R HN 0.467 nan 8.270 nan 0.000 0.451 78 S N -0.631 115.191 115.700 0.203 0.000 2.515 78 S HA -0.097 4.373 4.470 0.001 0.000 0.231 78 S C 1.309 175.869 174.600 -0.067 0.000 0.987 78 S CA 0.571 58.811 58.200 0.068 0.000 0.936 78 S CB -0.118 63.082 63.200 -0.000 0.000 0.766 78 S HN 0.329 nan 8.310 nan 0.000 0.528 79 Y N 0.022 120.270 120.300 -0.087 0.000 2.523 79 Y HA 0.304 4.854 4.550 0.001 0.000 0.279 79 Y C 1.607 177.440 175.900 -0.111 0.000 1.139 79 Y CA -0.379 57.621 58.100 -0.167 0.000 1.296 79 Y CB -0.476 37.858 38.460 -0.210 0.000 1.045 79 Y HN 0.232 nan 8.280 nan 0.000 0.538 80 Y N 0.003 120.397 120.300 0.157 0.000 2.224 80 Y HA -0.127 4.424 4.550 0.001 0.000 0.289 80 Y C 1.534 177.478 175.900 0.074 0.000 1.146 80 Y CA 0.778 58.953 58.100 0.123 0.000 1.182 80 Y CB -0.349 38.175 38.460 0.107 0.000 0.983 80 Y HN -0.192 nan 8.280 nan 0.000 0.524 81 R N 0.346 120.955 120.500 0.182 0.000 2.502 81 R HA 0.101 4.442 4.340 0.001 0.000 0.292 81 R C 1.152 177.494 176.300 0.070 0.000 0.998 81 R CA 1.070 57.227 56.100 0.095 0.000 1.056 81 R CB -0.292 30.031 30.300 0.038 0.000 0.939 81 R HN 0.640 nan 8.270 nan 0.000 0.411 82 G N 2.107 110.963 108.800 0.093 0.000 2.234 82 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 82 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 82 G C 0.143 175.143 174.900 0.166 0.000 0.987 82 G CA 0.126 45.291 45.100 0.110 0.000 0.625 82 G HN 0.879 nan 8.290 nan 0.000 0.532 83 A N 0.306 123.238 122.820 0.187 0.000 2.488 83 A HA 0.766 5.087 4.320 0.001 0.000 0.249 83 A C 1.490 179.189 177.584 0.191 0.000 1.083 83 A CA 1.092 53.272 52.037 0.238 0.000 0.768 83 A CB 0.722 19.868 19.000 0.244 0.000 1.017 83 A HN 1.742 nan 8.150 nan 0.000 0.496 84 A N 2.581 125.532 122.820 0.217 0.000 2.044 84 A HA 0.519 4.840 4.320 0.001 0.000 0.213 84 A C 1.138 178.723 177.584 0.002 0.000 1.169 84 A CA 1.124 53.213 52.037 0.086 0.000 0.724 84 A CB -0.107 18.903 19.000 0.017 0.000 0.840 84 A HN 1.635 nan 8.150 nan 0.000 0.463 85 G N -2.087 106.720 108.800 0.012 0.000 2.660 85 G HA2 0.663 4.624 3.960 0.001 0.000 0.294 85 G HA3 0.663 4.624 3.960 0.001 0.000 0.294 85 G C -1.136 173.552 174.900 -0.355 0.000 1.369 85 G CA 0.070 44.937 45.100 -0.387 0.000 0.912 85 G HN 0.984 nan 8.290 nan 0.000 0.479 86 A N 0.132 122.734 122.820 -0.364 0.000 2.549 86 A HA 0.736 5.057 4.320 0.001 0.000 0.297 86 A C -1.710 175.705 177.584 -0.282 0.000 1.061 86 A CA -0.542 51.365 52.037 -0.216 0.000 0.690 86 A CB 1.748 20.738 19.000 -0.016 0.000 1.287 86 A HN 0.683 nan 8.150 nan 0.000 0.402 87 L N 1.827 122.891 121.223 -0.266 0.000 2.265 87 L HA 0.520 4.861 4.340 0.001 0.000 0.289 87 L C -0.450 176.312 176.870 -0.180 0.000 1.033 87 L CA -0.263 54.410 54.840 -0.278 0.000 0.814 87 L CB 1.214 43.013 42.059 -0.433 0.000 1.203 87 L HN 0.658 nan 8.230 nan 0.000 0.423 88 L N 5.777 126.927 121.223 -0.121 0.000 2.265 88 L HA 0.656 4.997 4.340 0.001 0.000 0.289 88 L C -0.712 176.121 176.870 -0.063 0.000 1.033 88 L CA -0.077 54.696 54.840 -0.113 0.000 0.814 88 L CB 1.305 43.352 42.059 -0.020 0.000 1.203 88 L HN 0.297 nan 8.230 nan 0.000 0.423 89 V N 6.423 126.256 119.914 -0.135 0.000 2.555 89 V HA 0.541 4.661 4.120 0.001 0.000 0.302 89 V C -0.557 175.556 176.094 0.033 0.000 1.038 89 V CA -0.542 61.718 62.300 -0.066 0.000 0.887 89 V CB 1.259 33.016 31.823 -0.110 0.000 0.991 89 V HN 0.778 nan 8.190 nan 0.000 0.434 90 Y N 0.970 121.275 120.300 0.008 0.000 2.662 90 Y HA 0.840 5.391 4.550 0.001 0.000 0.335 90 Y C -0.838 175.103 175.900 0.068 0.000 1.066 90 Y CA -1.737 56.391 58.100 0.048 0.000 1.116 90 Y CB 1.381 39.903 38.460 0.104 0.000 1.308 90 Y HN 0.521 nan 8.280 nan 0.000 0.502 91 D N 1.413 121.883 120.400 0.116 0.000 2.303 91 D HA 0.194 4.835 4.640 0.001 0.000 0.236 91 D C 0.756 177.128 176.300 0.119 0.000 1.068 91 D CA -0.637 53.378 54.000 0.026 0.000 0.830 91 D CB 1.203 42.057 40.800 0.089 0.000 1.109 91 D HN 0.768 nan 8.370 nan 0.000 0.496 92 I N 1.481 122.041 120.570 -0.016 0.000 2.700 92 I HA -0.088 4.082 4.170 0.001 0.000 0.261 92 I C 1.432 177.606 176.117 0.095 0.000 1.219 92 I CA 1.357 62.718 61.300 0.102 0.000 1.463 92 I CB -0.454 37.574 38.000 0.047 0.000 1.092 92 I HN 0.339 nan 8.210 nan 0.000 0.452 93 T N -2.972 111.623 114.554 0.069 0.000 3.107 93 T HA 0.166 4.516 4.350 0.001 0.000 0.249 93 T C 0.835 175.578 174.700 0.072 0.000 1.096 93 T CA 0.140 62.274 62.100 0.057 0.000 1.012 93 T CB -0.195 68.696 68.868 0.039 0.000 0.977 93 T HN 0.268 nan 8.240 nan 0.000 0.527 94 S N 0.645 116.410 115.700 0.109 0.000 2.718 94 S HA 0.430 4.900 4.470 0.001 0.000 0.294 94 S C 0.878 175.561 174.600 0.137 0.000 1.157 94 S CA -0.931 57.337 58.200 0.112 0.000 1.121 94 S CB 1.080 64.351 63.200 0.119 0.000 1.015 94 S HN 0.450 nan 8.310 nan 0.000 0.479 95 R N 2.617 123.174 120.500 0.096 0.000 2.105 95 R HA -0.124 4.216 4.340 0.001 0.000 0.239 95 R C 1.834 178.204 176.300 0.117 0.000 1.135 95 R CA 2.067 58.226 56.100 0.099 0.000 0.967 95 R CB -0.190 30.145 30.300 0.058 0.000 0.861 95 R HN 0.603 nan 8.270 nan 0.000 0.442 96 E N 0.098 120.353 120.200 0.092 0.000 2.097 96 E HA -0.183 4.167 4.350 0.001 0.000 0.196 96 E C 1.775 178.437 176.600 0.103 0.000 1.000 96 E CA 2.277 58.724 56.400 0.079 0.000 0.804 96 E CB -0.390 29.353 29.700 0.072 0.000 0.740 96 E HN 0.550 nan 8.360 nan 0.000 0.454 97 T N -2.202 112.444 114.554 0.154 0.000 2.915 97 T HA -0.186 4.165 4.350 0.001 0.000 0.269 97 T C 1.986 176.790 174.700 0.173 0.000 1.071 97 T CA 1.266 63.485 62.100 0.199 0.000 1.132 97 T CB -0.674 68.337 68.868 0.238 0.000 0.878 97 T HN 0.329 nan 8.240 nan 0.000 0.479 98 Y N 2.544 122.808 120.300 -0.060 0.000 2.286 98 Y HA 0.141 4.692 4.550 0.001 0.000 0.293 98 Y C 2.073 177.757 175.900 -0.359 0.000 1.124 98 Y CA 1.019 58.878 58.100 -0.402 0.000 1.178 98 Y CB -0.503 37.630 38.460 -0.544 0.000 1.010 98 Y HN 0.109 nan 8.280 nan 0.000 0.536 99 N N 0.693 119.265 118.700 -0.214 0.000 2.364 99 N HA -0.115 4.626 4.740 0.001 0.000 0.183 99 N C 1.735 177.125 175.510 -0.199 0.000 1.022 99 N CA 1.167 54.056 53.050 -0.268 0.000 0.883 99 N CB -0.497 37.932 38.487 -0.097 0.000 0.965 99 N HN 0.512 nan 8.380 nan 0.000 0.438 100 A N 0.370 123.149 122.820 -0.068 0.000 2.168 100 A HA 0.064 4.385 4.320 0.001 0.000 0.215 100 A C 2.175 179.834 177.584 0.125 0.000 1.152 100 A CA 0.269 52.336 52.037 0.050 0.000 0.716 100 A CB -0.441 18.693 19.000 0.223 0.000 0.794 100 A HN 0.195 nan 8.150 nan 0.000 0.465 101 L N -0.864 120.336 121.223 -0.037 0.000 2.131 101 L HA -0.166 4.175 4.340 0.001 0.000 0.210 101 L C 2.681 179.652 176.870 0.168 0.000 1.092 101 L CA 1.678 56.561 54.840 0.071 0.000 0.759 101 L CB -0.755 41.136 42.059 -0.281 0.000 0.903 101 L HN 0.314 nan 8.230 nan 0.000 0.435 102 T N -0.437 114.150 114.554 0.056 0.000 2.788 102 T HA -0.158 4.193 4.350 0.001 0.000 0.268 102 T C 1.547 176.279 174.700 0.053 0.000 1.044 102 T CA 1.776 63.941 62.100 0.108 0.000 1.139 102 T CB -0.394 68.503 68.868 0.048 0.000 0.867 102 T HN 0.480 nan 8.240 nan 0.000 0.454 103 N N -0.083 118.611 118.700 -0.010 0.000 2.188 103 N HA -0.076 4.665 4.740 0.001 0.000 0.184 103 N C 1.546 176.990 175.510 -0.110 0.000 1.018 103 N CA 1.037 54.020 53.050 -0.111 0.000 0.858 103 N CB -0.186 38.164 38.487 -0.228 0.000 0.989 103 N HN 0.489 nan 8.380 nan 0.000 0.426 104 W N 1.375 122.698 121.300 0.038 0.000 2.358 104 W HA 0.027 4.688 4.660 0.001 0.000 0.303 104 W C 1.836 178.382 176.519 0.045 0.000 1.208 104 W CA 0.353 57.745 57.345 0.078 0.000 1.274 104 W CB -0.410 29.112 29.460 0.103 0.000 1.138 104 W HN 0.008 nan 8.180 nan 0.000 0.515 105 L N -0.569 120.809 121.223 0.258 0.000 2.141 105 L HA -0.182 4.159 4.340 0.001 0.000 0.209 105 L C 2.301 179.183 176.870 0.019 0.000 1.094 105 L CA 1.297 56.210 54.840 0.121 0.000 0.763 105 L CB -1.205 40.914 42.059 0.099 0.000 0.908 105 L HN -0.037 nan 8.230 nan 0.000 0.437 106 T N -0.860 113.694 114.554 0.001 0.000 2.746 106 T HA -0.178 4.173 4.350 0.001 0.000 0.267 106 T C 1.399 176.042 174.700 -0.096 0.000 1.039 106 T CA 1.516 63.585 62.100 -0.050 0.000 1.142 106 T CB -0.203 68.633 68.868 -0.054 0.000 0.866 106 T HN 0.301 nan 8.240 nan 0.000 0.444 107 D N 1.285 121.624 120.400 -0.102 0.000 2.097 107 D HA 0.005 4.645 4.640 0.001 0.000 0.195 107 D C 2.327 178.362 176.300 -0.441 0.000 0.989 107 D CA 1.277 55.161 54.000 -0.193 0.000 0.827 107 D CB -0.513 40.239 40.800 -0.081 0.000 0.966 107 D HN 0.391 nan 8.370 nan 0.000 0.456 108 A N 0.520 123.079 122.820 -0.434 0.000 1.969 108 A HA -0.151 4.170 4.320 0.001 0.000 0.218 108 A C 2.142 179.559 177.584 -0.278 0.000 1.169 108 A CA 1.172 52.880 52.037 -0.548 0.000 0.635 108 A CB -0.376 18.525 19.000 -0.165 0.000 0.810 108 A HN 0.094 nan 8.150 nan 0.000 0.445 109 R N -1.760 118.639 120.500 -0.168 0.000 2.096 109 R HA -0.029 4.311 4.340 0.001 0.000 0.235 109 R C 2.135 178.367 176.300 -0.112 0.000 1.127 109 R CA 1.753 57.787 56.100 -0.110 0.000 0.968 109 R CB -0.273 29.980 30.300 -0.079 0.000 0.861 109 R HN 0.588 nan 8.270 nan 0.000 0.440 110 M N -0.472 119.045 119.600 -0.138 0.000 2.287 110 M HA 0.030 4.510 4.480 0.001 0.000 0.266 110 M C 1.237 177.475 176.300 -0.103 0.000 1.079 110 M CA 1.496 56.733 55.300 -0.104 0.000 1.146 110 M CB 0.537 33.083 32.600 -0.091 0.000 1.374 110 M HN 0.047 nan 8.290 nan 0.000 0.435 111 L N -1.288 119.831 121.223 -0.173 0.000 2.642 111 L HA 0.448 4.789 4.340 0.001 0.000 0.233 111 L C 0.816 177.666 176.870 -0.033 0.000 1.077 111 L CA -0.459 54.321 54.840 -0.100 0.000 0.879 111 L CB -0.195 41.816 42.059 -0.079 0.000 1.151 111 L HN 0.098 nan 8.230 nan 0.000 0.495 112 A N -0.093 122.668 122.820 -0.098 0.000 2.264 112 A HA 0.470 4.791 4.320 0.001 0.000 0.304 112 A C 0.327 177.921 177.584 0.016 0.000 1.100 112 A CA -0.243 51.813 52.037 0.033 0.000 0.839 112 A CB 0.776 19.817 19.000 0.068 0.000 1.121 112 A HN 0.030 nan 8.150 nan 0.000 0.496 113 S N -0.172 115.555 115.700 0.045 0.000 2.558 113 S HA -0.021 4.450 4.470 0.001 0.000 0.293 113 S C 0.984 175.586 174.600 0.003 0.000 1.292 113 S CA -0.175 58.040 58.200 0.025 0.000 1.063 113 S CB 0.228 63.449 63.200 0.035 0.000 0.831 113 S HN 0.573 nan 8.310 nan 0.000 0.499 114 Q N 3.578 123.375 119.800 -0.006 0.000 2.439 114 Q HA -0.075 4.266 4.340 0.001 0.000 0.211 114 Q C 0.709 176.698 176.000 -0.018 0.000 0.978 114 Q CA 1.355 57.148 55.803 -0.017 0.000 0.897 114 Q CB -0.562 28.166 28.738 -0.017 0.000 0.956 114 Q HN 0.756 nan 8.270 nan 0.000 0.483 115 N N -0.216 118.477 118.700 -0.012 0.000 2.214 115 N HA 0.188 4.928 4.740 0.001 0.000 0.214 115 N C 0.109 175.601 175.510 -0.031 0.000 1.132 115 N CA -0.197 52.840 53.050 -0.022 0.000 0.856 115 N CB 0.777 39.253 38.487 -0.018 0.000 1.020 115 N HN 0.177 nan 8.380 nan 0.000 0.509 116 I N 1.340 121.899 120.570 -0.018 0.000 2.872 116 I HA -0.041 4.130 4.170 0.001 0.000 0.291 116 I C -0.401 175.683 176.117 -0.056 0.000 1.216 116 I CA 0.054 61.341 61.300 -0.021 0.000 1.424 116 I CB 0.649 38.664 38.000 0.025 0.000 1.351 116 I HN -0.222 nan 8.210 nan 0.000 0.592 117 V N 8.748 128.602 119.914 -0.100 0.000 2.347 117 V HA 0.367 4.488 4.120 0.001 0.000 0.280 117 V C 0.118 176.120 176.094 -0.153 0.000 1.021 117 V CA -0.381 61.844 62.300 -0.126 0.000 0.847 117 V CB 1.171 32.897 31.823 -0.161 0.000 0.990 117 V HN 0.443 nan 8.190 nan 0.000 0.444 118 I N 5.972 126.479 120.570 -0.105 0.000 2.378 118 I HA 0.460 4.630 4.170 0.001 0.000 0.291 118 I C -0.651 175.412 176.117 -0.090 0.000 0.992 118 I CA -0.533 60.710 61.300 -0.096 0.000 1.154 118 I CB 1.770 39.753 38.000 -0.029 0.000 1.315 118 I HN 0.328 nan 8.210 nan 0.000 0.448 119 I N 6.671 127.165 120.570 -0.127 0.000 2.354 119 I HA 0.276 4.446 4.170 0.001 0.000 0.292 119 I C -0.264 175.844 176.117 -0.015 0.000 0.989 119 I CA -0.772 60.478 61.300 -0.083 0.000 1.188 119 I CB 1.550 39.453 38.000 -0.161 0.000 1.342 119 I HN 0.355 nan 8.210 nan 0.000 0.457 120 L N 7.293 128.581 121.223 0.109 0.000 2.281 120 L HA 0.368 4.708 4.340 0.001 0.000 0.285 120 L C -0.583 176.474 176.870 0.312 0.000 1.074 120 L CA 0.243 55.226 54.840 0.238 0.000 0.817 120 L CB 0.649 42.914 42.059 0.342 0.000 1.168 120 L HN 0.632 nan 8.230 nan 0.000 0.434 121 C N 4.498 123.911 119.300 0.188 0.000 2.271 121 C HA 0.643 5.104 4.460 0.001 0.000 0.323 121 C C 0.863 175.827 174.990 -0.042 0.000 1.245 121 C CA -0.970 58.082 59.018 0.058 0.000 1.548 121 C CB 0.203 27.893 27.740 -0.083 0.000 2.214 121 C HN 0.990 nan 8.230 nan 0.000 0.477 122 G N 3.282 112.062 108.800 -0.033 0.000 2.448 122 G HA2 0.324 4.284 3.960 0.001 0.000 0.309 122 G HA3 0.324 4.284 3.960 0.001 0.000 0.309 122 G C -0.264 174.417 174.900 -0.364 0.000 1.027 122 G CA 0.053 44.758 45.100 -0.659 0.000 1.104 122 G HN 0.739 nan 8.290 nan 0.000 0.428 123 N N 1.269 119.745 118.700 -0.375 0.000 2.458 123 N HA 0.302 5.042 4.740 0.001 0.000 0.271 123 N C 0.703 176.133 175.510 -0.132 0.000 1.210 123 N CA -0.509 52.432 53.050 -0.181 0.000 0.978 123 N CB 0.490 38.905 38.487 -0.120 0.000 1.206 123 N HN 0.493 nan 8.380 nan 0.000 0.536 124 K N -0.879 119.471 120.400 -0.085 0.000 3.291 124 K HA -0.211 4.109 4.320 0.001 0.000 0.290 124 K C 0.515 177.073 176.600 -0.069 0.000 1.235 124 K CA 0.857 57.102 56.287 -0.069 0.000 0.848 124 K CB -1.413 31.064 32.500 -0.039 0.000 1.295 124 K HN 0.768 nan 8.250 nan 0.000 0.497 125 K N 1.298 121.652 120.400 -0.076 0.000 2.281 125 K HA -0.201 4.120 4.320 0.001 0.000 0.203 125 K C 1.312 177.872 176.600 -0.066 0.000 1.046 125 K CA 2.157 58.406 56.287 -0.064 0.000 0.938 125 K CB -0.076 32.380 32.500 -0.073 0.000 0.737 125 K HN 0.437 nan 8.250 nan 0.000 0.458 126 D N 1.351 121.700 120.400 -0.084 0.000 2.310 126 D HA -0.169 4.471 4.640 0.001 0.000 0.212 126 D C 1.366 177.626 176.300 -0.068 0.000 0.965 126 D CA 0.629 54.577 54.000 -0.087 0.000 0.879 126 D CB -0.129 40.596 40.800 -0.125 0.000 0.921 126 D HN 0.359 nan 8.370 nan 0.000 0.510 127 L N 1.084 122.273 121.223 -0.057 0.000 2.805 127 L HA 0.115 4.456 4.340 0.001 0.000 0.237 127 L C 1.367 178.225 176.870 -0.020 0.000 1.252 127 L CA -0.214 54.605 54.840 -0.035 0.000 1.064 127 L CB -0.212 41.832 42.059 -0.025 0.000 1.361 127 L HN -0.129 nan 8.230 nan 0.000 0.474 128 D N 1.356 121.741 120.400 -0.024 0.000 2.221 128 D HA -0.213 4.427 4.640 0.001 0.000 0.204 128 D C 2.162 178.459 176.300 -0.006 0.000 0.982 128 D CA 1.284 55.277 54.000 -0.013 0.000 0.857 128 D CB 0.439 41.226 40.800 -0.022 0.000 0.934 128 D HN 0.370 nan 8.370 nan 0.000 0.475 129 A N -0.234 122.581 122.820 -0.009 0.000 2.121 129 A HA -0.079 4.242 4.320 0.001 0.000 0.218 129 A C 1.265 178.849 177.584 0.001 0.000 1.154 129 A CA 1.190 53.225 52.037 -0.005 0.000 0.679 129 A CB 0.020 19.015 19.000 -0.007 0.000 0.795 129 A HN 0.234 nan 8.150 nan 0.000 0.458 130 D N -0.991 119.411 120.400 0.003 0.000 2.462 130 D HA 0.082 4.722 4.640 0.001 0.000 0.221 130 D C 0.413 176.722 176.300 0.015 0.000 1.173 130 D CA -0.234 53.772 54.000 0.010 0.000 0.831 130 D CB -0.018 40.789 40.800 0.011 0.000 1.001 130 D HN 0.392 nan 8.370 nan 0.000 0.499 131 R N 1.583 122.092 120.500 0.014 0.000 2.537 131 R HA -0.048 4.293 4.340 0.001 0.000 0.281 131 R C 0.554 176.864 176.300 0.016 0.000 0.988 131 R CA 0.818 56.930 56.100 0.021 0.000 1.077 131 R CB 0.449 30.762 30.300 0.023 0.000 0.932 131 R HN 0.040 nan 8.270 nan 0.000 0.409 132 E N 2.410 122.621 120.200 0.017 0.000 2.514 132 E HA 0.102 4.452 4.350 0.001 0.000 0.215 132 E C -0.745 175.828 176.600 -0.046 0.000 0.946 132 E CA 0.013 56.414 56.400 0.001 0.000 1.038 132 E CB 1.243 30.954 29.700 0.019 0.000 1.069 132 E HN 0.310 nan 8.360 nan 0.000 0.503 133 V N 2.202 122.082 119.914 -0.058 0.000 2.483 133 V HA 0.164 4.285 4.120 0.001 0.000 0.297 133 V C 0.238 176.279 176.094 -0.087 0.000 1.027 133 V CA -0.929 61.252 62.300 -0.198 0.000 0.855 133 V CB 1.524 33.133 31.823 -0.357 0.000 0.995 133 V HN 0.166 nan 8.190 nan 0.000 0.424 134 T N 1.216 115.710 114.554 -0.101 0.000 2.913 134 T HA 0.256 4.607 4.350 0.001 0.000 0.297 134 T C 0.949 175.709 174.700 0.100 0.000 1.029 134 T CA -0.103 62.011 62.100 0.022 0.000 1.104 134 T CB 0.724 69.606 68.868 0.023 0.000 0.964 134 T HN 0.420 nan 8.240 nan 0.000 0.532 135 F N 2.091 122.097 119.950 0.093 0.000 2.065 135 F HA -0.076 4.451 4.527 0.001 0.000 0.298 135 F C 1.764 177.680 175.800 0.194 0.000 1.112 135 F CA 1.456 59.585 58.000 0.215 0.000 1.212 135 F CB -0.621 38.474 39.000 0.159 0.000 0.975 135 F HN 0.490 nan 8.300 nan 0.000 0.476 136 L N 0.950 122.215 121.223 0.070 0.000 2.012 136 L HA -0.218 4.122 4.340 0.001 0.000 0.210 136 L C 2.648 179.456 176.870 -0.103 0.000 1.073 136 L CA 2.346 57.159 54.840 -0.045 0.000 0.748 136 L CB -1.442 40.657 42.059 0.066 0.000 0.891 136 L HN 0.500 nan 8.230 nan 0.000 0.431 137 E N -0.744 119.408 120.200 -0.080 0.000 2.072 137 E HA -0.189 4.161 4.350 0.001 0.000 0.191 137 E C 2.060 178.599 176.600 -0.100 0.000 0.985 137 E CA 1.204 57.557 56.400 -0.079 0.000 0.801 137 E CB -0.379 29.270 29.700 -0.085 0.000 0.750 137 E HN 0.331 nan 8.360 nan 0.000 0.452 138 A N 1.243 123.912 122.820 -0.252 0.000 1.972 138 A HA -0.128 4.193 4.320 0.001 0.000 0.219 138 A C 2.398 179.676 177.584 -0.511 0.000 1.169 138 A CA 1.640 53.443 52.037 -0.389 0.000 0.635 138 A CB -0.600 18.003 19.000 -0.661 0.000 0.810 138 A HN 0.305 nan 8.150 nan 0.000 0.446 139 S N -0.937 114.506 115.700 -0.428 0.000 2.382 139 S HA -0.159 4.311 4.470 0.001 0.000 0.228 139 S C 2.076 176.601 174.600 -0.126 0.000 1.027 139 S CA 1.401 59.445 58.200 -0.261 0.000 0.991 139 S CB -0.291 62.684 63.200 -0.374 0.000 0.823 139 S HN 0.683 nan 8.310 nan 0.000 0.469 140 R N -0.006 120.442 120.500 -0.086 0.000 2.066 140 R HA -0.078 4.262 4.340 0.001 0.000 0.232 140 R C 2.127 178.419 176.300 -0.013 0.000 1.131 140 R CA 1.388 57.469 56.100 -0.032 0.000 0.955 140 R CB -0.412 29.886 30.300 -0.003 0.000 0.851 140 R HN 0.432 nan 8.270 nan 0.000 0.432 141 F N 1.115 120.989 119.950 -0.126 0.000 2.102 141 F HA -0.138 4.389 4.527 0.001 0.000 0.298 141 F C 2.101 177.818 175.800 -0.139 0.000 1.105 141 F CA 1.630 59.551 58.000 -0.131 0.000 1.239 141 F CB -0.559 38.353 39.000 -0.146 0.000 0.991 141 F HN 0.118 nan 8.300 nan 0.000 0.474 142 A N 0.071 122.816 122.820 -0.125 0.000 1.883 142 A HA -0.318 4.003 4.320 0.001 0.000 0.217 142 A C 2.245 179.719 177.584 -0.184 0.000 1.186 142 A CA 2.012 53.949 52.037 -0.167 0.000 0.624 142 A CB -1.273 17.712 19.000 -0.024 0.000 0.822 142 A HN 0.641 nan 8.150 nan 0.000 0.444 143 Q N -0.336 119.391 119.800 -0.121 0.000 2.061 143 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 143 Q C 1.881 177.796 176.000 -0.143 0.000 0.984 143 Q CA 2.075 57.819 55.803 -0.097 0.000 0.846 143 Q CB -0.232 28.470 28.738 -0.059 0.000 0.902 143 Q HN 0.776 nan 8.270 nan 0.000 0.421 144 E N -0.077 120.009 120.200 -0.191 0.000 2.209 144 E HA -0.140 4.211 4.350 0.001 0.000 0.196 144 E C 1.037 177.475 176.600 -0.269 0.000 0.993 144 E CA 0.892 57.167 56.400 -0.209 0.000 0.819 144 E CB 0.028 29.599 29.700 -0.215 0.000 0.745 144 E HN 0.410 nan 8.360 nan 0.000 0.477 145 N N 0.833 119.303 118.700 -0.383 0.000 2.235 145 N HA -0.004 4.736 4.740 0.001 0.000 0.209 145 N C -0.786 174.596 175.510 -0.212 0.000 1.122 145 N CA 0.176 53.010 53.050 -0.360 0.000 0.845 145 N CB 0.607 38.736 38.487 -0.597 0.000 1.004 145 N HN 0.146 nan 8.380 nan 0.000 0.499 146 E N 0.659 120.765 120.200 -0.158 0.000 2.360 146 E HA -0.205 4.145 4.350 0.001 0.000 0.238 146 E C -0.711 175.842 176.600 -0.078 0.000 1.186 146 E CA 0.537 56.878 56.400 -0.098 0.000 0.719 146 E CB -1.571 28.080 29.700 -0.083 0.000 1.236 146 E HN 0.435 nan 8.360 nan 0.000 0.386 147 L N 0.448 121.626 121.223 -0.075 0.000 2.346 147 L HA 0.499 4.840 4.340 0.001 0.000 0.276 147 L C 0.465 177.352 176.870 0.027 0.000 1.006 147 L CA -0.859 53.964 54.840 -0.028 0.000 0.817 147 L CB 1.579 43.626 42.059 -0.020 0.000 1.272 147 L HN 0.114 nan 8.230 nan 0.000 0.421 148 M N 3.095 122.718 119.600 0.038 0.000 2.217 148 M HA 0.263 4.744 4.480 0.001 0.000 0.354 148 M C -1.389 175.016 176.300 0.175 0.000 1.225 148 M CA 0.013 55.360 55.300 0.078 0.000 1.137 148 M CB 0.765 33.382 32.600 0.029 0.000 1.576 148 M HN 0.454 nan 8.290 nan 0.000 0.461 149 F N 6.532 126.498 119.950 0.027 0.000 2.529 149 F HA 0.618 5.146 4.527 0.001 0.000 0.320 149 F C -2.203 173.656 175.800 0.098 0.000 1.118 149 F CA -1.169 56.870 58.000 0.066 0.000 0.915 149 F CB 1.028 40.070 39.000 0.070 0.000 1.161 149 F HN 0.394 nan 8.300 nan 0.000 0.445 150 L N 4.964 125.911 121.223 -0.459 0.000 2.381 150 L HA 0.456 4.797 4.340 0.001 0.000 0.268 150 L C -0.561 175.951 176.870 -0.597 0.000 0.997 150 L CA -0.863 53.683 54.840 -0.489 0.000 0.818 150 L CB 2.087 44.022 42.059 -0.207 0.000 1.310 150 L HN 0.637 nan 8.230 nan 0.000 0.416 151 E N 1.094 121.010 120.200 -0.473 0.000 2.283 151 E HA 0.542 4.893 4.350 0.001 0.000 0.278 151 E C -0.488 176.016 176.600 -0.160 0.000 1.027 151 E CA -0.283 55.984 56.400 -0.221 0.000 0.843 151 E CB 1.332 30.972 29.700 -0.100 0.000 1.062 151 E HN 0.654 nan 8.360 nan 0.000 0.401 152 T N -0.961 113.519 114.554 -0.124 0.000 2.916 152 T HA 0.556 4.907 4.350 0.001 0.000 0.292 152 T C -0.431 174.223 174.700 -0.078 0.000 1.064 152 T CA -0.956 61.089 62.100 -0.091 0.000 1.011 152 T CB 1.823 70.645 68.868 -0.076 0.000 1.152 152 T HN 0.224 nan 8.240 nan 0.000 0.510 153 S N -0.408 115.257 115.700 -0.058 0.000 2.733 153 S HA 0.590 5.060 4.470 0.001 0.000 0.294 153 S C 1.087 175.668 174.600 -0.032 0.000 1.149 153 S CA -0.201 57.957 58.200 -0.069 0.000 1.034 153 S CB 0.751 63.891 63.200 -0.101 0.000 1.015 153 S HN 1.119 nan 8.310 nan 0.000 0.486 154 A N 4.921 127.744 122.820 0.005 0.000 2.019 154 A HA 0.024 4.345 4.320 0.001 0.000 0.219 154 A C 1.919 179.536 177.584 0.055 0.000 1.164 154 A CA 1.147 53.254 52.037 0.117 0.000 0.644 154 A CB -0.475 18.674 19.000 0.249 0.000 0.805 154 A HN 0.814 nan 8.150 nan 0.000 0.449 155 L N 0.579 121.613 121.223 -0.315 0.000 2.044 155 L HA -0.063 4.277 4.340 0.001 0.000 0.205 155 L C 2.349 179.059 176.870 -0.268 0.000 1.075 155 L CA 3.173 57.562 54.840 -0.751 0.000 0.747 155 L CB -1.645 39.805 42.059 -1.016 0.000 0.903 155 L HN 0.516 nan 8.230 nan 0.000 0.435 156 T N -4.093 110.358 114.554 -0.173 0.000 3.057 156 T HA 0.320 4.671 4.350 0.001 0.000 0.254 156 T C 1.523 176.205 174.700 -0.030 0.000 1.094 156 T CA 0.739 62.786 62.100 -0.088 0.000 1.088 156 T CB 0.101 68.916 68.868 -0.088 0.000 0.934 156 T HN 0.690 nan 8.240 nan 0.000 0.497 157 G N 1.283 110.078 108.800 -0.008 0.000 2.217 157 G HA2 -0.266 3.695 3.960 0.001 0.000 0.246 157 G HA3 -0.266 3.695 3.960 0.001 0.000 0.246 157 G C -0.094 174.818 174.900 0.021 0.000 0.990 157 G CA 0.145 45.264 45.100 0.032 0.000 0.627 157 G HN 0.833 nan 8.290 nan 0.000 0.522 158 E N 1.114 121.305 120.200 -0.014 0.000 2.585 158 E HA 0.231 4.581 4.350 0.001 0.000 0.252 158 E C 1.092 177.678 176.600 -0.024 0.000 0.981 158 E CA 0.559 56.943 56.400 -0.028 0.000 0.943 158 E CB -0.062 29.605 29.700 -0.055 0.000 0.923 158 E HN 0.297 nan 8.360 nan 0.000 0.486 159 N N 2.240 120.931 118.700 -0.015 0.000 2.778 159 N HA -0.214 4.527 4.740 0.001 0.000 0.249 159 N C 0.571 176.084 175.510 0.006 0.000 1.069 159 N CA 0.961 53.998 53.050 -0.022 0.000 0.831 159 N CB -1.298 37.148 38.487 -0.070 0.000 1.142 159 N HN 0.305 nan 8.380 nan 0.000 0.573 160 V N 0.373 120.324 119.914 0.061 0.000 2.302 160 V HA -0.167 3.953 4.120 0.001 0.000 0.243 160 V C 2.330 178.550 176.094 0.210 0.000 1.036 160 V CA 2.299 64.681 62.300 0.136 0.000 1.020 160 V CB -0.326 31.616 31.823 0.198 0.000 0.657 160 V HN 0.413 nan 8.190 nan 0.000 0.453 161 E N 0.484 120.828 120.200 0.240 0.000 2.058 161 E HA -0.321 4.029 4.350 0.001 0.000 0.194 161 E C 2.114 178.811 176.600 0.162 0.000 0.997 161 E CA 1.892 58.471 56.400 0.298 0.000 0.801 161 E CB -0.169 29.696 29.700 0.275 0.000 0.746 161 E HN 0.618 nan 8.360 nan 0.000 0.450 162 E N 0.093 120.347 120.200 0.090 0.000 2.097 162 E HA -0.231 4.120 4.350 0.001 0.000 0.196 162 E C 1.771 178.367 176.600 -0.007 0.000 1.000 162 E CA 1.651 58.074 56.400 0.038 0.000 0.804 162 E CB -0.388 29.316 29.700 0.007 0.000 0.740 162 E HN 0.390 nan 8.360 nan 0.000 0.454 163 A N -0.411 122.370 122.820 -0.064 0.000 1.877 163 A HA -0.131 4.190 4.320 0.001 0.000 0.216 163 A C 2.071 179.511 177.584 -0.241 0.000 1.186 163 A CA 1.502 53.425 52.037 -0.190 0.000 0.620 163 A CB -0.941 17.878 19.000 -0.303 0.000 0.822 163 A HN 0.370 nan 8.150 nan 0.000 0.443 164 F N -0.308 119.499 119.950 -0.239 0.000 2.146 164 F HA -0.117 4.410 4.527 0.001 0.000 0.298 164 F C 2.455 178.259 175.800 0.007 0.000 1.096 164 F CA 1.495 59.353 58.000 -0.236 0.000 1.275 164 F CB -0.473 37.907 39.000 -1.034 0.000 1.008 164 F HN 0.024 nan 8.300 nan 0.000 0.480 165 V N -0.531 119.485 119.914 0.169 0.000 2.358 165 V HA -0.241 3.880 4.120 0.001 0.000 0.246 165 V C 2.371 178.544 176.094 0.132 0.000 1.047 165 V CA 1.502 63.909 62.300 0.177 0.000 1.035 165 V CB -0.540 31.371 31.823 0.148 0.000 0.658 165 V HN 0.274 nan 8.190 nan 0.000 0.452 166 Q N -1.080 118.759 119.800 0.065 0.000 2.119 166 Q HA -0.198 4.142 4.340 0.001 0.000 0.201 166 Q C 2.409 178.421 176.000 0.020 0.000 0.972 166 Q CA 1.822 57.643 55.803 0.030 0.000 0.847 166 Q CB -1.269 27.464 28.738 -0.008 0.000 0.903 166 Q HN 0.708 nan 8.270 nan 0.000 0.433 167 C N 0.527 119.823 119.300 -0.007 0.000 2.398 167 C HA -0.171 4.290 4.460 0.001 0.000 0.276 167 C C 2.811 177.871 174.990 0.116 0.000 1.222 167 C CA 1.224 60.197 59.018 -0.075 0.000 1.746 167 C CB -1.071 26.467 27.740 -0.336 0.000 2.039 167 C HN 0.590 nan 8.230 nan 0.000 0.470 168 A N 0.142 123.195 122.820 0.388 0.000 1.902 168 A HA -0.158 4.162 4.320 0.001 0.000 0.217 168 A C 2.300 180.029 177.584 0.241 0.000 1.181 168 A CA 1.596 53.919 52.037 0.477 0.000 0.623 168 A CB -0.655 18.629 19.000 0.474 0.000 0.818 168 A HN 0.742 nan 8.150 nan 0.000 0.443 169 R N -0.284 120.299 120.500 0.138 0.000 2.081 169 R HA -0.124 4.216 4.340 0.001 0.000 0.235 169 R C 2.180 178.493 176.300 0.022 0.000 1.131 169 R CA 1.719 57.857 56.100 0.063 0.000 0.960 169 R CB -0.278 30.048 30.300 0.043 0.000 0.856 169 R HN 0.516 nan 8.270 nan 0.000 0.436 170 K N 0.357 120.761 120.400 0.006 0.000 2.097 170 K HA -0.058 4.263 4.320 0.001 0.000 0.205 170 K C 2.069 178.632 176.600 -0.061 0.000 1.050 170 K CA 1.100 57.369 56.287 -0.031 0.000 0.938 170 K CB -0.067 32.405 32.500 -0.047 0.000 0.718 170 K HN 0.139 nan 8.250 nan 0.000 0.442 171 I N 1.196 121.709 120.570 -0.095 0.000 2.179 171 I HA -0.291 3.880 4.170 0.001 0.000 0.242 171 I C 2.154 178.180 176.117 -0.153 0.000 1.088 171 I CA 1.198 62.370 61.300 -0.213 0.000 1.357 171 I CB -0.309 37.383 38.000 -0.514 0.000 1.051 171 I HN 0.105 nan 8.210 nan 0.000 0.409 172 L N 0.409 121.597 121.223 -0.060 0.000 2.079 172 L HA -0.262 4.078 4.340 0.001 0.000 0.210 172 L C 2.140 178.984 176.870 -0.044 0.000 1.081 172 L CA 1.762 56.562 54.840 -0.066 0.000 0.752 172 L CB -0.734 41.265 42.059 -0.102 0.000 0.896 172 L HN 0.335 nan 8.230 nan 0.000 0.433 173 N N -0.412 118.270 118.700 -0.030 0.000 2.188 173 N HA -0.169 4.572 4.740 0.001 0.000 0.184 173 N C 1.770 177.272 175.510 -0.013 0.000 1.018 173 N CA 0.972 54.013 53.050 -0.016 0.000 0.858 173 N CB 0.121 38.599 38.487 -0.014 0.000 0.989 173 N HN 0.244 nan 8.380 nan 0.000 0.426 174 K N 0.373 120.755 120.400 -0.029 0.000 2.057 174 K HA -0.053 4.268 4.320 0.001 0.000 0.206 174 K C 1.866 178.466 176.600 0.001 0.000 1.050 174 K CA 0.856 57.130 56.287 -0.021 0.000 0.935 174 K CB -0.123 32.352 32.500 -0.043 0.000 0.715 174 K HN 0.213 nan 8.250 nan 0.000 0.439 175 I N 1.398 121.972 120.570 0.007 0.000 2.151 175 I HA -0.306 3.864 4.170 0.001 0.000 0.243 175 I C 2.712 178.869 176.117 0.067 0.000 1.080 175 I CA 1.395 62.730 61.300 0.058 0.000 1.339 175 I CB -0.225 37.840 38.000 0.109 0.000 1.039 175 I HN 0.284 nan 8.210 nan 0.000 0.409 176 E N 0.712 120.943 120.200 0.051 0.000 2.072 176 E HA -0.127 4.223 4.350 0.001 0.000 0.191 176 E C 0.429 177.053 176.600 0.040 0.000 0.985 176 E CA 1.347 57.779 56.400 0.053 0.000 0.801 176 E CB 0.287 30.012 29.700 0.043 0.000 0.750 176 E HN 0.549 nan 8.360 nan 0.000 0.452 177 S N -2.189 113.527 115.700 0.026 0.000 2.579 177 S HA 0.627 5.098 4.470 0.001 0.000 0.272 177 S C 0.264 174.871 174.600 0.012 0.000 1.141 177 S CA -0.554 57.657 58.200 0.020 0.000 0.843 177 S CB 1.890 65.100 63.200 0.016 0.000 1.122 177 S HN 0.465 nan 8.310 nan 0.000 0.468 178 G N 0.753 109.559 108.800 0.011 0.000 2.539 178 G HA2 0.227 4.188 3.960 0.001 0.000 0.256 178 G HA3 0.227 4.188 3.960 0.001 0.000 0.256 178 G C 0.297 175.200 174.900 0.005 0.000 1.233 178 G CA 0.815 45.918 45.100 0.006 0.000 0.936 178 G HN 2.024 nan 8.290 nan 0.000 0.571 179 E N 0.000 120.200 120.200 -0.001 0.000 2.725 179 E HA 0.000 4.351 4.350 0.001 0.000 0.291 179 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 179 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440