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 1jzl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKMNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 V N 6.035 125.891 119.914 -0.097 0.000 2.490 3 V HA -0.046 4.074 4.120 0.000 0.000 0.250 3 V C 1.458 177.386 176.094 -0.277 0.000 1.061 3 V CA 1.977 64.133 62.300 -0.240 0.000 1.064 3 V CB -0.734 30.861 31.823 -0.380 0.000 0.670 3 V HN 0.928 nan 8.190 nan 0.000 0.461 4 Y N 0.219 120.489 120.300 -0.050 0.000 2.263 4 Y HA -0.091 4.460 4.550 0.000 0.000 0.292 4 Y C 2.508 178.381 175.900 -0.045 0.000 1.130 4 Y CA 1.635 59.708 58.100 -0.046 0.000 1.179 4 Y CB -0.410 38.028 38.460 -0.036 0.000 0.998 4 Y HN 0.309 nan 8.280 nan 0.000 0.532 5 D N -0.265 120.196 120.400 0.101 0.000 2.144 5 D HA -0.110 4.530 4.640 0.000 0.000 0.200 5 D C 2.235 178.533 176.300 -0.004 0.000 0.978 5 D CA 1.244 55.269 54.000 0.041 0.000 0.833 5 D CB -0.320 40.498 40.800 0.029 0.000 0.961 5 D HN 0.338 nan 8.370 nan 0.000 0.470 6 A N 1.181 123.980 122.820 -0.035 0.000 1.898 6 A HA -0.018 4.302 4.320 0.000 0.000 0.216 6 A C 2.319 179.855 177.584 -0.081 0.000 1.181 6 A CA 1.931 53.929 52.037 -0.065 0.000 0.620 6 A CB -0.588 18.356 19.000 -0.094 0.000 0.819 6 A HN 0.221 nan 8.150 nan 0.000 0.442 7 A N -0.190 122.575 122.820 -0.092 0.000 1.972 7 A HA 0.196 4.516 4.320 0.000 0.000 0.219 7 A C 2.363 179.913 177.584 -0.057 0.000 1.169 7 A CA 1.791 53.771 52.037 -0.096 0.000 0.635 7 A CB -0.803 18.136 19.000 -0.102 0.000 0.810 7 A HN 1.055 nan 8.150 nan 0.000 0.446 8 A N -1.305 121.500 122.820 -0.026 0.000 2.121 8 A HA -0.090 4.230 4.320 0.000 0.000 0.218 8 A C 1.916 179.482 177.584 -0.031 0.000 1.154 8 A CA 1.220 53.247 52.037 -0.016 0.000 0.679 8 A CB -0.283 18.718 19.000 0.002 0.000 0.795 8 A HN 0.461 nan 8.150 nan 0.000 0.458 9 Q N -0.395 119.380 119.800 -0.042 0.000 2.435 9 Q HA 0.091 4.431 4.340 0.000 0.000 0.207 9 Q C 0.192 176.156 176.000 -0.060 0.000 0.956 9 Q CA 0.438 56.214 55.803 -0.046 0.000 0.917 9 Q CB -0.221 28.488 28.738 -0.047 0.000 0.997 9 Q HN 0.650 nan 8.270 nan 0.000 0.497 10 L N 2.841 124.020 121.223 -0.072 0.000 2.395 10 L HA 0.097 4.437 4.340 0.000 0.000 0.268 10 L C 0.823 177.652 176.870 -0.068 0.000 1.223 10 L CA -0.391 54.396 54.840 -0.088 0.000 1.093 10 L CB -0.530 41.462 42.059 -0.111 0.000 1.349 10 L HN 0.016 nan 8.230 nan 0.000 0.427 11 T N -1.832 112.687 114.554 -0.059 0.000 2.726 11 T HA 0.302 4.652 4.350 0.000 0.000 0.294 11 T C 1.505 176.178 174.700 -0.046 0.000 1.013 11 T CA -0.037 62.036 62.100 -0.045 0.000 0.996 11 T CB 1.502 70.347 68.868 -0.039 0.000 1.016 11 T HN 0.410 nan 8.240 nan 0.000 0.529 12 A N 0.742 123.542 122.820 -0.034 0.000 1.917 12 A HA -0.136 4.184 4.320 0.000 0.000 0.219 12 A C 2.082 179.648 177.584 -0.030 0.000 1.182 12 A CA 1.932 53.952 52.037 -0.027 0.000 0.633 12 A CB -1.115 17.875 19.000 -0.017 0.000 0.819 12 A HN 0.918 nan 8.150 nan 0.000 0.448 13 D N -0.385 119.996 120.400 -0.033 0.000 2.144 13 D HA -0.081 4.559 4.640 0.000 0.000 0.200 13 D C 2.081 178.348 176.300 -0.055 0.000 0.978 13 D CA 1.407 55.386 54.000 -0.036 0.000 0.833 13 D CB -0.415 40.362 40.800 -0.039 0.000 0.961 13 D HN 0.252 nan 8.370 nan 0.000 0.470 14 V N 1.317 121.189 119.914 -0.070 0.000 2.358 14 V HA -0.208 3.912 4.120 0.000 0.000 0.246 14 V C 2.386 178.411 176.094 -0.116 0.000 1.047 14 V CA 1.426 63.666 62.300 -0.101 0.000 1.035 14 V CB -0.324 31.435 31.823 -0.107 0.000 0.658 14 V HN 0.146 nan 8.190 nan 0.000 0.452 15 K N 0.048 120.391 120.400 -0.095 0.000 2.057 15 K HA -0.236 4.084 4.320 0.000 0.000 0.207 15 K C 2.262 178.828 176.600 -0.056 0.000 1.049 15 K CA 1.539 57.769 56.287 -0.096 0.000 0.931 15 K CB -0.174 32.284 32.500 -0.069 0.000 0.714 15 K HN 0.215 nan 8.250 nan 0.000 0.440 16 K N 1.426 121.814 120.400 -0.020 0.000 2.057 16 K HA -0.136 4.184 4.320 0.000 0.000 0.206 16 K C 1.450 178.096 176.600 0.076 0.000 1.050 16 K CA 1.684 57.988 56.287 0.029 0.000 0.935 16 K CB -0.062 32.458 32.500 0.035 0.000 0.715 16 K HN 0.028 nan 8.250 nan 0.000 0.439 17 D N 0.147 120.578 120.400 0.052 0.000 2.144 17 D HA -0.116 4.524 4.640 0.000 0.000 0.200 17 D C 1.836 178.250 176.300 0.190 0.000 0.978 17 D CA 0.909 55.003 54.000 0.157 0.000 0.833 17 D CB -0.019 40.749 40.800 -0.053 0.000 0.961 17 D HN 0.201 nan 8.370 nan 0.000 0.470 18 L N 0.285 121.480 121.223 -0.047 0.000 2.027 18 L HA -0.100 4.240 4.340 0.000 0.000 0.206 18 L C 2.599 179.492 176.870 0.037 0.000 1.074 18 L CA 1.073 55.776 54.840 -0.228 0.000 0.745 18 L CB -0.184 41.569 42.059 -0.511 0.000 0.898 18 L HN -0.067 nan 8.230 nan 0.000 0.433 19 R N -0.171 120.362 120.500 0.055 0.000 2.075 19 R HA -0.146 4.194 4.340 0.000 0.000 0.232 19 R C 1.929 178.345 176.300 0.193 0.000 1.126 19 R CA 1.471 57.657 56.100 0.144 0.000 0.963 19 R CB -0.378 29.978 30.300 0.092 0.000 0.858 19 R HN 0.345 nan 8.270 nan 0.000 0.435 20 D N 0.193 120.701 120.400 0.179 0.000 2.117 20 D HA -0.124 4.517 4.640 0.000 0.000 0.197 20 D C 2.052 178.393 176.300 0.068 0.000 0.987 20 D CA 1.899 56.005 54.000 0.178 0.000 0.829 20 D CB -0.186 40.778 40.800 0.273 0.000 0.961 20 D HN 0.229 nan 8.370 nan 0.000 0.460 21 S N -0.566 115.137 115.700 0.004 0.000 2.414 21 S HA -0.115 4.355 4.470 0.000 0.000 0.227 21 S C 2.016 176.521 174.600 -0.160 0.000 1.022 21 S CA 0.112 58.012 58.200 -0.500 0.000 0.958 21 S CB -0.854 62.130 63.200 -0.360 0.000 0.797 21 S HN 0.494 nan 8.310 nan 0.000 0.493 22 W N 2.998 124.320 121.300 0.036 0.000 2.374 22 W HA -0.051 4.609 4.660 0.000 0.000 0.288 22 W C 2.051 178.556 176.519 -0.024 0.000 1.218 22 W CA 1.453 58.850 57.345 0.086 0.000 1.245 22 W CB -0.161 29.414 29.460 0.191 0.000 1.126 22 W HN 0.387 nan 8.180 nan 0.000 0.545 23 K N 0.435 120.807 120.400 -0.046 0.000 2.152 23 K HA -0.202 4.119 4.320 0.000 0.000 0.206 23 K C 1.637 178.092 176.600 -0.240 0.000 1.048 23 K CA 1.815 58.022 56.287 -0.134 0.000 0.933 23 K CB -0.197 32.299 32.500 -0.006 0.000 0.721 23 K HN 0.078 nan 8.250 nan 0.000 0.447 24 V N 1.779 121.547 119.914 -0.244 0.000 2.341 24 V HA -0.160 3.961 4.120 0.000 0.000 0.240 24 V C 2.198 178.089 176.094 -0.338 0.000 1.035 24 V CA 1.515 63.685 62.300 -0.216 0.000 1.033 24 V CB -0.308 31.476 31.823 -0.065 0.000 0.678 24 V HN 0.453 nan 8.190 nan 0.000 0.464 25 I N -0.346 119.958 120.570 -0.443 0.000 2.676 25 I HA 0.067 4.237 4.170 0.000 0.000 0.259 25 I C 2.074 177.746 176.117 -0.741 0.000 1.194 25 I CA 1.688 62.701 61.300 -0.478 0.000 1.473 25 I CB -0.867 36.882 38.000 -0.419 0.000 1.096 25 I HN 0.243 nan 8.210 nan 0.000 0.443 26 G N 1.254 109.304 108.800 -1.251 0.000 2.744 26 G HA2 -0.120 3.840 3.960 0.000 0.000 0.211 26 G HA3 -0.120 3.840 3.960 0.000 0.000 0.211 26 G C 1.651 176.079 174.900 -0.787 0.000 1.143 26 G CA 0.646 44.744 45.100 -1.669 0.000 0.788 26 G HN 0.587 nan 8.290 nan 0.000 0.534 27 S N -0.796 114.583 115.700 -0.535 0.000 2.489 27 S HA 0.019 4.489 4.470 0.000 0.000 0.228 27 S C 0.667 175.127 174.600 -0.233 0.000 0.995 27 S CA 0.699 58.715 58.200 -0.308 0.000 0.934 27 S CB 0.299 63.365 63.200 -0.224 0.000 0.771 27 S HN 0.152 nan 8.310 nan 0.000 0.522 28 D N 0.663 120.907 120.400 -0.260 0.000 2.468 28 D HA 0.346 4.986 4.640 0.000 0.000 0.272 28 D C 0.578 176.758 176.300 -0.199 0.000 1.221 28 D CA -0.407 53.483 54.000 -0.182 0.000 0.860 28 D CB 0.628 41.341 40.800 -0.146 0.000 1.190 28 D HN 0.088 nan 8.370 nan 0.000 0.509 29 K N 0.903 121.182 120.400 -0.203 0.000 2.097 29 K HA -0.152 4.168 4.320 0.000 0.000 0.206 29 K C 1.743 178.275 176.600 -0.113 0.000 1.049 29 K CA 0.868 57.039 56.287 -0.194 0.000 0.933 29 K CB 0.382 32.739 32.500 -0.237 0.000 0.717 29 K HN 0.191 nan 8.250 nan 0.000 0.442 30 K N 0.677 121.035 120.400 -0.070 0.000 2.025 30 K HA -0.112 4.208 4.320 0.000 0.000 0.207 30 K C 2.222 178.789 176.600 -0.054 0.000 1.049 30 K CA 1.536 57.800 56.287 -0.038 0.000 0.933 30 K CB -0.281 32.211 32.500 -0.014 0.000 0.714 30 K HN 0.184 nan 8.250 nan 0.000 0.438 31 G N 0.999 109.758 108.800 -0.069 0.000 2.433 31 G HA2 -0.247 3.714 3.960 0.000 0.000 0.216 31 G HA3 -0.247 3.714 3.960 0.000 0.000 0.216 31 G C 1.308 176.154 174.900 -0.089 0.000 1.186 31 G CA 0.835 45.892 45.100 -0.071 0.000 0.779 31 G HN 0.306 nan 8.290 nan 0.000 0.543 32 N N 1.126 119.754 118.700 -0.121 0.000 2.331 32 N HA -0.043 4.697 4.740 0.000 0.000 0.180 32 N C 2.288 177.717 175.510 -0.136 0.000 1.019 32 N CA 1.071 54.036 53.050 -0.142 0.000 0.881 32 N CB -0.501 37.871 38.487 -0.192 0.000 0.972 32 N HN 0.327 nan 8.380 nan 0.000 0.435 33 G N 0.719 109.447 108.800 -0.119 0.000 2.402 33 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 33 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 33 G C 1.655 176.498 174.900 -0.094 0.000 1.162 33 G CA 0.477 45.513 45.100 -0.107 0.000 0.777 33 G HN 0.173 nan 8.290 nan 0.000 0.539 34 V N 1.490 121.363 119.914 -0.069 0.000 2.515 34 V HA -0.072 4.048 4.120 0.000 0.000 0.250 34 V C 3.276 179.321 176.094 -0.082 0.000 1.058 34 V CA 1.797 64.067 62.300 -0.051 0.000 1.064 34 V CB -0.589 31.220 31.823 -0.023 0.000 0.675 34 V HN 0.465 nan 8.190 nan 0.000 0.461 35 A N -0.194 122.571 122.820 -0.092 0.000 1.902 35 A HA -0.149 4.171 4.320 0.000 0.000 0.217 35 A C 2.221 179.721 177.584 -0.139 0.000 1.181 35 A CA 1.662 53.638 52.037 -0.101 0.000 0.623 35 A CB -0.484 18.458 19.000 -0.098 0.000 0.818 35 A HN 0.487 nan 8.150 nan 0.000 0.443 36 L N -1.076 120.050 121.223 -0.162 0.000 2.017 36 L HA -0.225 4.115 4.340 0.000 0.000 0.208 36 L C 2.866 179.567 176.870 -0.282 0.000 1.073 36 L CA 1.268 55.989 54.840 -0.200 0.000 0.745 36 L CB -0.475 41.467 42.059 -0.194 0.000 0.894 36 L HN 0.353 nan 8.230 nan 0.000 0.432 37 M N -0.486 118.925 119.600 -0.315 0.000 2.099 37 M HA -0.135 4.345 4.480 0.000 0.000 0.262 37 M C 2.574 178.427 176.300 -0.745 0.000 1.067 37 M CA 2.310 57.252 55.300 -0.597 0.000 1.124 37 M CB -1.629 30.727 32.600 -0.406 0.000 1.353 37 M HN 0.424 nan 8.290 nan 0.000 0.410 38 T N -2.794 111.577 114.554 -0.304 0.000 2.915 38 T HA -0.076 4.275 4.350 0.000 0.000 0.269 38 T C 1.756 176.384 174.700 -0.120 0.000 1.071 38 T CA 1.804 63.841 62.100 -0.105 0.000 1.132 38 T CB -0.807 68.054 68.868 -0.012 0.000 0.878 38 T HN 0.279 nan 8.240 nan 0.000 0.479 39 T N 2.067 116.518 114.554 -0.172 0.000 2.857 39 T HA 0.113 4.463 4.350 0.000 0.000 0.266 39 T C 1.762 176.374 174.700 -0.147 0.000 1.048 39 T CA 0.970 62.995 62.100 -0.124 0.000 1.139 39 T CB -0.454 68.343 68.868 -0.119 0.000 0.874 39 T HN 0.247 nan 8.240 nan 0.000 0.455 40 L N 0.822 121.873 121.223 -0.285 0.000 2.012 40 L HA -0.026 4.314 4.340 0.000 0.000 0.210 40 L C 1.833 178.627 176.870 -0.126 0.000 1.073 40 L CA 1.879 56.555 54.840 -0.274 0.000 0.748 40 L CB -0.831 40.945 42.059 -0.473 0.000 0.891 40 L HN 0.136 nan 8.230 nan 0.000 0.431 41 F N -0.060 119.845 119.950 -0.075 0.000 2.293 41 F HA -0.012 4.515 4.527 0.000 0.000 0.300 41 F C 2.486 178.270 175.800 -0.027 0.000 1.086 41 F CA 0.702 58.670 58.000 -0.053 0.000 1.375 41 F CB -1.641 37.308 39.000 -0.085 0.000 1.045 41 F HN 0.219 nan 8.300 nan 0.000 0.516 42 A N -0.220 122.677 122.820 0.128 0.000 1.898 42 A HA -0.076 4.244 4.320 0.000 0.000 0.214 42 A C 1.814 179.427 177.584 0.049 0.000 1.183 42 A CA 1.593 53.673 52.037 0.073 0.000 0.622 42 A CB -0.560 18.462 19.000 0.036 0.000 0.824 42 A HN 0.201 nan 8.150 nan 0.000 0.444 43 D N -0.346 120.073 120.400 0.031 0.000 2.271 43 D HA 0.034 4.675 4.640 0.000 0.000 0.206 43 D C -0.241 176.084 176.300 0.043 0.000 0.967 43 D CA 0.751 54.766 54.000 0.024 0.000 0.867 43 D CB -0.139 40.662 40.800 0.001 0.000 0.960 43 D HN 0.441 nan 8.370 nan 0.000 0.509 44 N N 0.426 119.167 118.700 0.068 0.000 2.791 44 N HA 0.137 4.877 4.740 0.000 0.000 0.265 44 N C 0.546 176.141 175.510 0.141 0.000 1.580 44 N CA -0.121 52.987 53.050 0.096 0.000 0.809 44 N CB 1.188 39.735 38.487 0.099 0.000 1.178 44 N HN -0.105 nan 8.380 nan 0.000 0.499 45 Q N 0.716 120.581 119.800 0.109 0.000 2.197 45 Q HA -0.224 4.116 4.340 0.000 0.000 0.207 45 Q C 1.542 177.599 176.000 0.095 0.000 0.984 45 Q CA 1.218 57.081 55.803 0.100 0.000 0.869 45 Q CB 0.133 28.904 28.738 0.055 0.000 0.906 45 Q HN 0.630 nan 8.270 nan 0.000 0.426 46 E N 0.165 120.419 120.200 0.090 0.000 2.472 46 E HA -0.141 4.209 4.350 0.000 0.000 0.200 46 E C 1.332 177.993 176.600 0.102 0.000 1.046 46 E CA 1.569 58.010 56.400 0.068 0.000 0.871 46 E CB -0.186 29.552 29.700 0.062 0.000 0.806 46 E HN 0.380 nan 8.360 nan 0.000 0.533 47 T N -2.028 112.662 114.554 0.227 0.000 3.044 47 T HA 0.216 4.566 4.350 0.000 0.000 0.250 47 T C 2.050 177.041 174.700 0.485 0.000 1.081 47 T CA -0.090 62.265 62.100 0.425 0.000 1.040 47 T CB -0.395 68.798 68.868 0.542 0.000 0.962 47 T HN 0.105 nan 8.240 nan 0.000 0.506 48 I N 2.005 122.737 120.570 0.271 0.000 2.264 48 I HA -0.083 4.087 4.170 0.000 0.000 0.248 48 I C 2.937 179.106 176.117 0.087 0.000 1.111 48 I CA 1.423 62.777 61.300 0.089 0.000 1.382 48 I CB -0.824 37.102 38.000 -0.123 0.000 1.060 48 I HN 0.455 nan 8.210 nan 0.000 0.418 49 G N 0.235 109.023 108.800 -0.020 0.000 2.469 49 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 49 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 49 G C 1.393 176.239 174.900 -0.090 0.000 1.136 49 G CA 0.689 45.722 45.100 -0.111 0.000 0.759 49 G HN 0.311 nan 8.290 nan 0.000 0.562 50 Y N -0.292 120.004 120.300 -0.007 0.000 2.333 50 Y HA 0.078 4.628 4.550 0.001 0.000 0.290 50 Y C 1.468 177.148 175.900 -0.367 0.000 1.144 50 Y CA 0.278 58.254 58.100 -0.207 0.000 1.228 50 Y CB -0.322 37.934 38.460 -0.340 0.000 0.985 50 Y HN 0.201 nan 8.280 nan 0.000 0.542 51 F N -0.193 119.828 119.950 0.119 0.000 2.798 51 F HA 0.216 4.743 4.527 0.000 0.000 0.291 51 F C 1.700 177.468 175.800 -0.053 0.000 1.174 51 F CA -0.439 57.571 58.000 0.016 0.000 1.392 51 F CB -0.285 38.714 39.000 -0.003 0.000 0.966 51 F HN -0.147 nan 8.300 nan 0.000 0.509 52 K N 1.008 121.441 120.400 0.055 0.000 2.113 52 K HA -0.241 4.079 4.320 0.000 0.000 0.208 52 K C 2.417 179.029 176.600 0.019 0.000 1.047 52 K CA 1.455 57.751 56.287 0.015 0.000 0.928 52 K CB -0.027 32.469 32.500 -0.006 0.000 0.716 52 K HN 0.244 nan 8.250 nan 0.000 0.446 53 R N 0.524 121.041 120.500 0.029 0.000 2.152 53 R HA -0.085 4.255 4.340 0.000 0.000 0.232 53 R C 1.825 178.149 176.300 0.041 0.000 1.117 53 R CA 1.136 57.254 56.100 0.031 0.000 0.981 53 R CB -0.112 30.208 30.300 0.032 0.000 0.870 53 R HN 0.256 nan 8.270 nan 0.000 0.451 54 L N -0.110 121.147 121.223 0.057 0.000 2.478 54 L HA 0.122 4.462 4.340 0.000 0.000 0.223 54 L C 1.435 178.315 176.870 0.017 0.000 1.140 54 L CA 0.482 55.352 54.840 0.050 0.000 0.842 54 L CB -0.568 41.530 42.059 0.065 0.000 0.953 54 L HN 0.539 nan 8.230 nan 0.000 0.452 55 G N 0.928 109.729 108.800 0.001 0.000 2.498 55 G HA2 -0.344 3.616 3.960 0.000 0.000 0.251 55 G HA3 -0.344 3.616 3.960 0.000 0.000 0.251 55 G C -0.021 174.852 174.900 -0.046 0.000 1.170 55 G CA 0.042 45.132 45.100 -0.016 0.000 0.944 55 G HN 0.314 nan 8.290 nan 0.000 0.567 56 N N 1.482 120.157 118.700 -0.041 0.000 2.508 56 N HA 0.298 5.038 4.740 0.000 0.000 0.253 56 N C 1.791 177.261 175.510 -0.067 0.000 1.145 56 N CA 0.721 53.736 53.050 -0.058 0.000 0.973 56 N CB 0.768 39.234 38.487 -0.035 0.000 1.305 56 N HN 1.362 nan 8.380 nan 0.000 0.506 57 V N 1.371 121.203 119.914 -0.138 0.000 3.078 57 V HA -0.114 4.007 4.120 0.000 0.000 0.265 57 V C 1.873 177.938 176.094 -0.047 0.000 1.122 57 V CA 1.655 63.871 62.300 -0.139 0.000 1.141 57 V CB -1.089 30.441 31.823 -0.488 0.000 0.735 57 V HN 0.614 nan 8.190 nan 0.000 0.498 58 S N 0.108 115.773 115.700 -0.057 0.000 2.515 58 S HA -0.165 4.305 4.470 0.000 0.000 0.231 58 S C 1.804 176.407 174.600 0.005 0.000 0.987 58 S CA 1.216 59.409 58.200 -0.012 0.000 0.936 58 S CB -0.596 62.590 63.200 -0.023 0.000 0.766 58 S HN 0.747 nan 8.310 nan 0.000 0.528 59 Q N 1.014 120.815 119.800 0.001 0.000 2.436 59 Q HA 0.229 4.569 4.340 0.000 0.000 0.209 59 Q C 1.715 177.726 176.000 0.019 0.000 0.965 59 Q CA 0.246 56.054 55.803 0.008 0.000 0.910 59 Q CB -0.509 28.231 28.738 0.004 0.000 0.980 59 Q HN 0.742 nan 8.270 nan 0.000 0.491 60 G N 1.633 110.454 108.800 0.035 0.000 2.622 60 G HA2 -0.467 3.494 3.960 0.000 0.000 0.307 60 G HA3 -0.467 3.494 3.960 0.000 0.000 0.307 60 G C 0.652 175.573 174.900 0.034 0.000 1.226 60 G CA 0.648 45.773 45.100 0.041 0.000 0.997 60 G HN 0.349 nan 8.290 nan 0.000 0.551 61 M N 1.491 121.104 119.600 0.021 0.000 2.267 61 M HA 0.204 4.685 4.480 0.000 0.000 0.263 61 M C 2.665 178.977 176.300 0.020 0.000 1.063 61 M CA 2.728 58.039 55.300 0.018 0.000 1.090 61 M CB -0.653 31.951 32.600 0.007 0.000 1.392 61 M HN 1.215 nan 8.290 nan 0.000 0.422 62 A N -0.339 122.491 122.820 0.017 0.000 2.119 62 A HA -0.036 4.284 4.320 0.000 0.000 0.217 62 A C 1.188 178.783 177.584 0.019 0.000 1.153 62 A CA 0.628 52.674 52.037 0.015 0.000 0.692 62 A CB -0.849 18.157 19.000 0.010 0.000 0.799 62 A HN 0.571 nan 8.150 nan 0.000 0.458 63 N N 0.913 119.628 118.700 0.026 0.000 2.402 63 N HA 0.035 4.776 4.740 0.000 0.000 0.252 63 N C -0.407 175.128 175.510 0.041 0.000 1.118 63 N CA -0.129 52.940 53.050 0.030 0.000 0.945 63 N CB 0.583 39.090 38.487 0.033 0.000 1.147 63 N HN 0.149 nan 8.380 nan 0.000 0.495 64 D N 3.439 123.861 120.400 0.037 0.000 2.123 64 D HA -0.158 4.482 4.640 0.000 0.000 0.196 64 D C 1.199 177.535 176.300 0.061 0.000 0.992 64 D CA 1.433 55.459 54.000 0.043 0.000 0.833 64 D CB 0.403 41.224 40.800 0.035 0.000 0.954 64 D HN 0.609 nan 8.370 nan 0.000 0.455 65 K N -0.011 120.427 120.400 0.064 0.000 2.097 65 K HA -0.096 4.225 4.320 0.000 0.000 0.205 65 K C 2.060 178.736 176.600 0.126 0.000 1.050 65 K CA 0.297 56.636 56.287 0.087 0.000 0.938 65 K CB -0.132 32.411 32.500 0.072 0.000 0.718 65 K HN 0.036 nan 8.250 nan 0.000 0.442 66 L N 1.531 122.821 121.223 0.111 0.000 2.056 66 L HA -0.122 4.218 4.340 0.000 0.000 0.207 66 L C 2.308 179.273 176.870 0.158 0.000 1.078 66 L CA 1.603 56.531 54.840 0.146 0.000 0.749 66 L CB -0.362 41.765 42.059 0.113 0.000 0.901 66 L HN 0.008 nan 8.230 nan 0.000 0.433 67 R N -0.844 119.718 120.500 0.104 0.000 2.081 67 R HA -0.103 4.237 4.340 0.000 0.000 0.235 67 R C 2.171 178.525 176.300 0.090 0.000 1.131 67 R CA 1.305 57.453 56.100 0.080 0.000 0.960 67 R CB -0.695 29.637 30.300 0.054 0.000 0.856 67 R HN 0.547 nan 8.270 nan 0.000 0.436 68 G N -0.770 108.093 108.800 0.104 0.000 2.418 68 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 68 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 68 G C 1.226 176.199 174.900 0.122 0.000 1.158 68 G CA 1.249 46.410 45.100 0.101 0.000 0.771 68 G HN 0.507 nan 8.290 nan 0.000 0.545 69 H N 0.940 120.060 119.070 0.085 0.000 2.321 69 H HA -0.007 4.549 4.556 0.000 0.000 0.300 69 H C 2.720 178.098 175.328 0.083 0.000 1.087 69 H CA 2.053 58.162 56.048 0.103 0.000 1.319 69 H CB -0.127 29.716 29.762 0.136 0.000 1.379 69 H HN 0.269 nan 8.280 nan 0.000 0.501 70 S N 0.051 115.763 115.700 0.019 0.000 2.368 70 S HA -0.125 4.345 4.470 0.000 0.000 0.225 70 S C 2.285 176.842 174.600 -0.071 0.000 1.030 70 S CA 1.417 59.583 58.200 -0.058 0.000 0.999 70 S CB -0.256 62.958 63.200 0.023 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.367 121.939 120.570 0.003 0.000 2.226 71 I HA -0.182 3.988 4.170 0.000 0.000 0.245 71 I C 2.459 178.658 176.117 0.137 0.000 1.100 71 I CA 1.178 62.517 61.300 0.065 0.000 1.374 71 I CB -0.793 37.282 38.000 0.125 0.000 1.057 71 I HN 0.271 nan 8.210 nan 0.000 0.413 72 T N 1.301 115.906 114.554 0.085 0.000 2.788 72 T HA -0.179 4.171 4.350 0.000 0.000 0.268 72 T C 1.943 176.642 174.700 -0.000 0.000 1.044 72 T CA 1.145 63.308 62.100 0.105 0.000 1.139 72 T CB -0.329 68.562 68.868 0.039 0.000 0.867 72 T HN 0.313 nan 8.240 nan 0.000 0.454 73 L N 0.438 121.561 121.223 -0.166 0.000 2.083 73 L HA -0.082 4.259 4.340 0.000 0.000 0.209 73 L C 2.234 179.005 176.870 -0.164 0.000 1.083 73 L CA 1.307 56.017 54.840 -0.218 0.000 0.752 73 L CB -0.329 41.563 42.059 -0.279 0.000 0.899 73 L HN 0.179 nan 8.230 nan 0.000 0.433 74 M N -1.481 118.058 119.600 -0.102 0.000 2.296 74 M HA -0.188 4.292 4.480 0.000 0.000 0.265 74 M C 2.018 178.240 176.300 -0.130 0.000 1.064 74 M CA 1.533 56.794 55.300 -0.065 0.000 1.109 74 M CB -1.068 31.468 32.600 -0.106 0.000 1.396 74 M HN 0.299 nan 8.290 nan 0.000 0.430 75 Y N 0.059 120.340 120.300 -0.031 0.000 2.516 75 Y HA 0.072 4.623 4.550 0.001 0.000 0.291 75 Y C 2.450 178.239 175.900 -0.186 0.000 1.131 75 Y CA 0.931 59.010 58.100 -0.035 0.000 1.281 75 Y CB -0.612 37.846 38.460 -0.004 0.000 1.013 75 Y HN 0.239 nan 8.280 nan 0.000 0.554 76 A N -0.171 122.490 122.820 -0.265 0.000 1.897 76 A HA -0.079 4.241 4.320 0.000 0.000 0.215 76 A C 2.123 179.117 177.584 -0.983 0.000 1.181 76 A CA 1.118 52.695 52.037 -0.768 0.000 0.620 76 A CB -0.842 17.450 19.000 -1.182 0.000 0.821 76 A HN 0.427 nan 8.150 nan 0.000 0.443 77 L N -0.881 119.959 121.223 -0.639 0.000 2.093 77 L HA -0.213 4.127 4.340 0.000 0.000 0.208 77 L C 2.829 179.271 176.870 -0.714 0.000 1.085 77 L CA 1.655 56.154 54.840 -0.569 0.000 0.755 77 L CB -0.489 41.342 42.059 -0.380 0.000 0.904 77 L HN 0.489 nan 8.230 nan 0.000 0.435 78 Q N 0.744 120.216 119.800 -0.547 0.000 2.096 78 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 78 Q C 1.999 177.872 176.000 -0.212 0.000 0.982 78 Q CA 1.868 57.472 55.803 -0.332 0.000 0.850 78 Q CB -0.282 28.501 28.738 0.075 0.000 0.901 78 Q HN 0.328 nan 8.270 nan 0.000 0.422 79 N N -0.584 118.007 118.700 -0.182 0.000 2.043 79 N HA -0.159 4.582 4.740 0.000 0.000 0.193 79 N C 1.389 176.903 175.510 0.006 0.000 1.037 79 N CA 1.607 54.618 53.050 -0.066 0.000 0.851 79 N CB -0.370 38.085 38.487 -0.053 0.000 1.027 79 N HN 0.258 nan 8.380 nan 0.000 0.422 80 F N 1.412 121.302 119.950 -0.099 0.000 2.095 80 F HA -0.111 4.416 4.527 0.000 0.000 0.298 80 F C 2.397 178.081 175.800 -0.193 0.000 1.104 80 F CA 0.397 58.320 58.000 -0.128 0.000 1.232 80 F CB -0.936 37.970 39.000 -0.158 0.000 0.987 80 F HN 0.052 nan 8.300 nan 0.000 0.475 81 I N 0.200 120.698 120.570 -0.119 0.000 2.226 81 I HA -0.257 3.913 4.170 0.000 0.000 0.245 81 I C 1.884 177.948 176.117 -0.088 0.000 1.100 81 I CA 1.503 62.677 61.300 -0.210 0.000 1.374 81 I CB -1.244 36.484 38.000 -0.454 0.000 1.057 81 I HN 0.101 nan 8.210 nan 0.000 0.413 82 D N 0.419 120.791 120.400 -0.047 0.000 2.264 82 D HA -0.133 4.508 4.640 0.000 0.000 0.208 82 D C 1.910 178.222 176.300 0.020 0.000 0.966 82 D CA 0.748 54.753 54.000 0.008 0.000 0.864 82 D CB -0.012 40.809 40.800 0.034 0.000 0.933 82 D HN 0.371 nan 8.370 nan 0.000 0.499 83 Q N -0.213 119.605 119.800 0.030 0.000 2.319 83 Q HA 0.169 4.509 4.340 0.000 0.000 0.202 83 Q C 2.192 178.193 176.000 0.002 0.000 0.896 83 Q CA -0.127 55.696 55.803 0.033 0.000 0.942 83 Q CB 0.287 29.068 28.738 0.071 0.000 1.083 83 Q HN 0.374 nan 8.270 nan 0.000 0.510 84 L N 0.646 121.856 121.223 -0.022 0.000 2.187 84 L HA -0.204 4.136 4.340 0.000 0.000 0.213 84 L C 1.413 178.265 176.870 -0.030 0.000 1.100 84 L CA 1.051 55.863 54.840 -0.047 0.000 0.765 84 L CB -0.246 41.769 42.059 -0.073 0.000 0.904 84 L HN 0.116 nan 8.230 nan 0.000 0.437 85 D N -0.356 120.036 120.400 -0.013 0.000 2.219 85 D HA -0.093 4.547 4.640 0.000 0.000 0.205 85 D C 0.873 177.172 176.300 -0.002 0.000 0.970 85 D CA 0.949 54.945 54.000 -0.006 0.000 0.851 85 D CB -0.045 40.758 40.800 0.004 0.000 0.943 85 D HN 0.163 nan 8.370 nan 0.000 0.488 86 N N 0.150 118.851 118.700 0.001 0.000 2.573 86 N HA 0.098 4.838 4.740 0.000 0.000 0.262 86 N C -2.035 173.480 175.510 0.007 0.000 1.029 86 N CA -1.739 51.316 53.050 0.008 0.000 0.882 86 N CB 2.288 40.784 38.487 0.015 0.000 1.204 86 N HN -0.203 nan 8.380 nan 0.000 0.519 87 P HA -0.118 nan 4.420 nan 0.000 0.218 87 P C 0.456 177.773 177.300 0.028 0.000 1.148 87 P CA 1.101 64.206 63.100 0.007 0.000 0.822 87 P CB 0.654 32.368 31.700 0.023 0.000 0.784 88 D N -0.080 120.353 120.400 0.055 0.000 2.178 88 D HA -0.121 4.519 4.640 0.000 0.000 0.202 88 D C 1.490 177.817 176.300 0.045 0.000 0.974 88 D CA 1.027 55.075 54.000 0.080 0.000 0.841 88 D CB -0.313 40.531 40.800 0.074 0.000 0.953 88 D HN 0.184 nan 8.370 nan 0.000 0.478 89 D N 0.230 120.649 120.400 0.031 0.000 2.194 89 D HA -0.068 4.572 4.640 0.000 0.000 0.204 89 D C 2.173 178.493 176.300 0.032 0.000 0.964 89 D CA 0.079 54.098 54.000 0.031 0.000 0.846 89 D CB -0.120 40.700 40.800 0.033 0.000 0.962 89 D HN 0.139 nan 8.370 nan 0.000 0.490 90 L N 0.726 121.957 121.223 0.013 0.000 2.046 90 L HA -0.118 4.223 4.340 0.000 0.000 0.208 90 L C 2.132 178.975 176.870 -0.046 0.000 1.077 90 L CA 1.334 56.173 54.840 -0.002 0.000 0.747 90 L CB -0.482 41.543 42.059 -0.057 0.000 0.896 90 L HN -0.159 nan 8.230 nan 0.000 0.432 91 V N -0.090 119.770 119.914 -0.090 0.000 2.343 91 V HA -0.352 3.768 4.120 0.000 0.000 0.247 91 V C 2.897 178.932 176.094 -0.097 0.000 1.051 91 V CA 1.763 63.959 62.300 -0.172 0.000 1.036 91 V CB -0.982 30.662 31.823 -0.299 0.000 0.654 91 V HN 0.874 nan 8.190 nan 0.000 0.451 92 C N 0.485 119.767 119.300 -0.030 0.000 2.432 92 C HA -0.018 4.442 4.460 0.000 0.000 0.280 92 C C 2.582 177.575 174.990 0.005 0.000 1.353 92 C CA 0.696 59.708 59.018 -0.011 0.000 1.766 92 C CB -1.487 26.257 27.740 0.007 0.000 1.924 92 C HN 0.491 nan 8.230 nan 0.000 0.509 93 V N -0.080 119.871 119.914 0.063 0.000 2.649 93 V HA 0.026 4.146 4.120 0.000 0.000 0.248 93 V C 2.432 178.695 176.094 0.283 0.000 1.054 93 V CA 1.721 64.105 62.300 0.140 0.000 1.073 93 V CB -1.311 30.675 31.823 0.273 0.000 0.699 93 V HN 0.393 nan 8.190 nan 0.000 0.463 94 V N 1.132 121.172 119.914 0.210 0.000 2.343 94 V HA -0.221 3.899 4.120 0.000 0.000 0.247 94 V C 2.791 178.935 176.094 0.083 0.000 1.051 94 V CA 2.537 64.921 62.300 0.141 0.000 1.036 94 V CB -0.741 30.973 31.823 -0.182 0.000 0.654 94 V HN 0.622 nan 8.190 nan 0.000 0.451 95 E N -0.312 119.882 120.200 -0.010 0.000 2.204 95 E HA -0.209 4.142 4.350 0.000 0.000 0.194 95 E C 2.247 178.836 176.600 -0.019 0.000 0.989 95 E CA 0.657 57.037 56.400 -0.034 0.000 0.824 95 E CB -0.118 29.547 29.700 -0.058 0.000 0.756 95 E HN 0.376 nan 8.360 nan 0.000 0.477 96 K N 0.895 121.263 120.400 -0.054 0.000 2.025 96 K HA -0.125 4.196 4.320 0.000 0.000 0.207 96 K C 1.745 178.254 176.600 -0.152 0.000 1.049 96 K CA 1.200 57.386 56.287 -0.169 0.000 0.933 96 K CB -0.171 32.129 32.500 -0.334 0.000 0.714 96 K HN 0.073 nan 8.250 nan 0.000 0.438 97 F N 1.106 121.139 119.950 0.137 0.000 2.325 97 F HA 0.016 4.543 4.527 0.001 0.000 0.299 97 F C 2.429 178.370 175.800 0.234 0.000 1.090 97 F CA 0.827 58.957 58.000 0.217 0.000 1.392 97 F CB -0.691 38.499 39.000 0.317 0.000 1.053 97 F HN 0.101 nan 8.300 nan 0.000 0.521 98 A N -0.039 122.917 122.820 0.227 0.000 1.902 98 A HA -0.132 4.188 4.320 0.000 0.000 0.217 98 A C 2.387 180.035 177.584 0.106 0.000 1.181 98 A CA 1.892 53.972 52.037 0.073 0.000 0.623 98 A CB -1.211 17.759 19.000 -0.051 0.000 0.818 98 A HN 0.157 nan 8.150 nan 0.000 0.443 99 V N 0.777 120.731 119.914 0.068 0.000 2.392 99 V HA -0.322 3.799 4.120 0.000 0.000 0.249 99 V C 2.124 178.249 176.094 0.052 0.000 1.059 99 V CA 2.328 64.650 62.300 0.037 0.000 1.051 99 V CB -1.236 30.588 31.823 0.001 0.000 0.658 99 V HN 0.661 nan 8.190 nan 0.000 0.455 100 N N -0.796 117.957 118.700 0.089 0.000 2.205 100 N HA -0.182 4.558 4.740 0.000 0.000 0.186 100 N C 1.693 177.143 175.510 -0.099 0.000 1.015 100 N CA 1.424 54.485 53.050 0.018 0.000 0.862 100 N CB -0.155 38.381 38.487 0.083 0.000 0.986 100 N HN 0.640 nan 8.380 nan 0.000 0.429 101 H N -0.494 118.624 119.070 0.080 0.000 2.486 101 H HA 0.229 4.785 4.556 0.000 0.000 0.287 101 H C 1.759 177.083 175.328 -0.006 0.000 1.010 101 H CA 0.321 56.399 56.048 0.050 0.000 1.324 101 H CB 0.228 30.054 29.762 0.106 0.000 1.446 101 H HN 0.112 nan 8.280 nan 0.000 0.537 102 I N 0.717 121.343 120.570 0.093 0.000 2.286 102 I HA -0.254 3.917 4.170 0.000 0.000 0.248 102 I C 2.196 178.323 176.117 0.018 0.000 1.115 102 I CA 1.792 63.114 61.300 0.037 0.000 1.392 102 I CB -0.281 37.730 38.000 0.019 0.000 1.065 102 I HN 0.424 nan 8.210 nan 0.000 0.418 103 T N -1.956 112.602 114.554 0.008 0.000 3.035 103 T HA -0.101 4.249 4.350 0.000 0.000 0.268 103 T C 1.751 176.444 174.700 -0.011 0.000 1.109 103 T CA 0.723 62.821 62.100 -0.003 0.000 1.119 103 T CB -0.180 68.683 68.868 -0.009 0.000 0.900 103 T HN 0.108 nan 8.240 nan 0.000 0.503 104 R N 0.674 121.156 120.500 -0.029 0.000 2.359 104 R HA 0.320 4.660 4.340 0.000 0.000 0.231 104 R C 0.325 176.603 176.300 -0.036 0.000 0.913 104 R CA -0.164 55.906 56.100 -0.052 0.000 1.075 104 R CB -0.071 30.147 30.300 -0.137 0.000 1.087 104 R HN 0.169 nan 8.270 nan 0.000 0.515 105 K N 0.288 120.685 120.400 -0.005 0.000 3.192 105 K HA -0.160 4.161 4.320 0.000 0.000 0.278 105 K C -0.673 175.909 176.600 -0.030 0.000 1.164 105 K CA 0.581 56.882 56.287 0.023 0.000 0.816 105 K CB -1.473 31.084 32.500 0.094 0.000 1.256 105 K HN 0.130 nan 8.250 nan 0.000 0.497 106 I N 1.608 122.135 120.570 -0.071 0.000 2.315 106 I HA 0.090 4.260 4.170 0.000 0.000 0.291 106 I C 1.494 177.623 176.117 0.019 0.000 1.006 106 I CA -0.247 60.999 61.300 -0.091 0.000 1.265 106 I CB 1.187 39.185 38.000 -0.003 0.000 1.387 106 I HN 0.172 nan 8.210 nan 0.000 0.475 107 S N 4.980 120.702 115.700 0.037 0.000 2.681 107 S HA 0.546 5.017 4.470 0.000 0.000 0.270 107 S C 1.249 175.891 174.600 0.069 0.000 1.209 107 S CA -0.072 58.156 58.200 0.048 0.000 0.988 107 S CB 1.520 64.755 63.200 0.058 0.000 1.006 107 S HN 0.670 nan 8.310 nan 0.000 0.558 108 A N 0.991 123.835 122.820 0.040 0.000 1.902 108 A HA 0.163 4.484 4.320 0.000 0.000 0.217 108 A C 2.386 180.035 177.584 0.108 0.000 1.181 108 A CA 1.804 53.869 52.037 0.046 0.000 0.623 108 A CB -1.742 17.262 19.000 0.005 0.000 0.818 108 A HN 1.316 nan 8.150 nan 0.000 0.443 109 A N -0.306 122.565 122.820 0.085 0.000 1.902 109 A HA -0.183 4.138 4.320 0.000 0.000 0.217 109 A C 1.965 179.613 177.584 0.107 0.000 1.181 109 A CA 1.643 53.731 52.037 0.087 0.000 0.623 109 A CB -0.500 18.542 19.000 0.070 0.000 0.818 109 A HN 0.613 nan 8.150 nan 0.000 0.443 110 E N -1.669 118.603 120.200 0.119 0.000 2.152 110 E HA -0.115 4.236 4.350 0.000 0.000 0.192 110 E C 1.713 178.386 176.600 0.122 0.000 0.983 110 E CA 0.797 57.272 56.400 0.124 0.000 0.818 110 E CB -0.203 29.573 29.700 0.127 0.000 0.758 110 E HN 0.698 nan 8.360 nan 0.000 0.467 111 F N 1.279 121.226 119.950 -0.006 0.000 2.171 111 F HA -0.060 4.468 4.527 0.000 0.000 0.300 111 F C 2.167 177.961 175.800 -0.011 0.000 1.090 111 F CA 1.566 59.546 58.000 -0.033 0.000 1.293 111 F CB -0.250 38.700 39.000 -0.084 0.000 1.013 111 F HN -0.055 nan 8.300 nan 0.000 0.486 112 G N -0.137 108.755 108.800 0.153 0.000 2.509 112 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 112 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 112 G C 1.586 176.487 174.900 0.003 0.000 1.124 112 G CA 0.349 45.497 45.100 0.080 0.000 0.776 112 G HN 0.332 nan 8.290 nan 0.000 0.547 113 K N -0.624 119.772 120.400 -0.007 0.000 2.515 113 K HA 0.044 4.364 4.320 0.000 0.000 0.196 113 K C 1.972 178.532 176.600 -0.066 0.000 1.038 113 K CA 0.499 56.779 56.287 -0.010 0.000 0.967 113 K CB -0.062 32.456 32.500 0.029 0.000 0.780 113 K HN 0.288 nan 8.250 nan 0.000 0.483 114 M N 0.849 120.363 119.600 -0.143 0.000 2.618 114 M HA 0.003 4.483 4.480 0.000 0.000 0.240 114 M C 0.710 176.941 176.300 -0.115 0.000 1.123 114 M CA 1.172 56.367 55.300 -0.176 0.000 1.060 114 M CB -0.229 32.188 32.600 -0.305 0.000 1.535 114 M HN 0.080 nan 8.290 nan 0.000 0.507 115 N N -0.702 117.962 118.700 -0.060 0.000 2.188 115 N HA -0.052 4.688 4.740 0.000 0.000 0.184 115 N C 1.705 177.202 175.510 -0.021 0.000 1.018 115 N CA 1.045 54.087 53.050 -0.013 0.000 0.858 115 N CB -0.288 38.214 38.487 0.025 0.000 0.989 115 N HN 0.541 nan 8.380 nan 0.000 0.426 116 G N 1.751 110.534 108.800 -0.028 0.000 2.433 116 G HA2 -0.155 3.806 3.960 0.000 0.000 0.216 116 G HA3 -0.155 3.806 3.960 0.000 0.000 0.216 116 G C -0.810 174.060 174.900 -0.050 0.000 1.186 116 G CA 0.624 45.708 45.100 -0.026 0.000 0.779 116 G HN 0.270 nan 8.290 nan 0.000 0.543 117 P HA -0.022 nan 4.420 nan 0.000 0.216 117 P C 1.909 179.134 177.300 -0.125 0.000 1.150 117 P CA 0.705 63.738 63.100 -0.112 0.000 0.837 117 P CB -0.033 31.575 31.700 -0.153 0.000 0.786 118 I N -0.570 119.920 120.570 -0.133 0.000 2.226 118 I HA -0.261 3.909 4.170 0.000 0.000 0.245 118 I C 2.439 178.477 176.117 -0.132 0.000 1.100 118 I CA 1.480 62.670 61.300 -0.184 0.000 1.374 118 I CB -0.404 37.484 38.000 -0.186 0.000 1.057 118 I HN -0.082 nan 8.210 nan 0.000 0.413 119 K N 1.491 121.859 120.400 -0.054 0.000 2.057 119 K HA -0.201 4.119 4.320 0.000 0.000 0.207 119 K C 2.088 178.680 176.600 -0.012 0.000 1.049 119 K CA 1.550 57.836 56.287 -0.003 0.000 0.931 119 K CB 0.035 32.548 32.500 0.022 0.000 0.714 119 K HN 0.152 nan 8.250 nan 0.000 0.440 120 K N -0.084 120.296 120.400 -0.034 0.000 2.057 120 K HA -0.084 4.236 4.320 0.000 0.000 0.206 120 K C 1.997 178.569 176.600 -0.046 0.000 1.050 120 K CA 1.418 57.685 56.287 -0.033 0.000 0.935 120 K CB -0.047 32.429 32.500 -0.041 0.000 0.715 120 K HN -0.016 nan 8.250 nan 0.000 0.439 121 V N 1.937 121.801 119.914 -0.083 0.000 2.427 121 V HA -0.217 3.903 4.120 0.000 0.000 0.248 121 V C 2.201 178.246 176.094 -0.082 0.000 1.051 121 V CA 1.485 63.725 62.300 -0.101 0.000 1.048 121 V CB -0.386 31.343 31.823 -0.156 0.000 0.666 121 V HN 0.266 nan 8.190 nan 0.000 0.456 122 L N 0.049 121.224 121.223 -0.080 0.000 2.027 122 L HA -0.136 4.204 4.340 0.000 0.000 0.206 122 L C 2.726 179.659 176.870 0.106 0.000 1.074 122 L CA 1.587 56.422 54.840 -0.008 0.000 0.745 122 L CB -0.758 41.309 42.059 0.014 0.000 0.898 122 L HN 0.352 nan 8.230 nan 0.000 0.433 123 A N -0.011 122.849 122.820 0.066 0.000 1.972 123 A HA -0.218 4.102 4.320 0.000 0.000 0.219 123 A C 2.467 180.070 177.584 0.030 0.000 1.169 123 A CA 1.897 53.970 52.037 0.060 0.000 0.635 123 A CB -0.666 18.357 19.000 0.038 0.000 0.810 123 A HN 0.541 nan 8.150 nan 0.000 0.446 124 S N -0.636 115.071 115.700 0.012 0.000 2.474 124 S HA -0.046 4.424 4.470 0.000 0.000 0.235 124 S C 1.168 175.770 174.600 0.003 0.000 0.997 124 S CA 1.076 59.273 58.200 -0.005 0.000 0.949 124 S CB -0.061 63.125 63.200 -0.023 0.000 0.766 124 S HN 0.462 nan 8.310 nan 0.000 0.517 125 K N 1.283 121.711 120.400 0.048 0.000 2.399 125 K HA 0.285 4.606 4.320 0.000 0.000 0.204 125 K C 0.188 176.798 176.600 0.016 0.000 1.023 125 K CA -0.151 56.185 56.287 0.082 0.000 1.127 125 K CB -0.464 32.147 32.500 0.185 0.000 0.856 125 K HN 0.308 nan 8.250 nan 0.000 0.514 126 N N 0.525 119.199 118.700 -0.043 0.000 2.815 126 N HA -0.172 4.568 4.740 0.000 0.000 0.249 126 N C -1.516 173.777 175.510 -0.362 0.000 1.114 126 N CA 0.355 53.296 53.050 -0.182 0.000 0.717 126 N CB -1.612 36.725 38.487 -0.249 0.000 1.074 126 N HN 0.136 nan 8.380 nan 0.000 0.555 127 F N 0.376 120.283 119.950 -0.072 0.000 2.375 127 F HA 0.576 5.104 4.527 0.001 0.000 0.361 127 F C 1.531 177.401 175.800 0.116 0.000 1.117 127 F CA 0.040 57.992 58.000 -0.080 0.000 1.037 127 F CB 1.407 40.248 39.000 -0.265 0.000 1.192 127 F HN 0.016 nan 8.300 nan 0.000 0.452 128 G N 1.825 110.837 108.800 0.353 0.000 2.494 128 G HA2 0.062 4.023 3.960 0.000 0.000 0.270 128 G HA3 0.062 4.023 3.960 0.000 0.000 0.270 128 G C 0.435 175.499 174.900 0.274 0.000 1.423 128 G CA -0.350 44.904 45.100 0.257 0.000 1.055 128 G HN 0.541 nan 8.290 nan 0.000 0.536 129 D N -0.738 119.757 120.400 0.159 0.000 2.172 129 D HA -0.165 4.476 4.640 0.000 0.000 0.196 129 D C 2.176 178.537 176.300 0.101 0.000 0.999 129 D CA 1.434 55.504 54.000 0.117 0.000 0.856 129 D CB 0.021 40.862 40.800 0.070 0.000 0.934 129 D HN 0.525 nan 8.370 nan 0.000 0.453 130 K N -0.448 119.986 120.400 0.057 0.000 2.044 130 K HA -0.230 4.090 4.320 0.000 0.000 0.210 130 K C 1.886 178.406 176.600 -0.133 0.000 1.049 130 K CA 1.306 57.538 56.287 -0.092 0.000 0.927 130 K CB -0.270 32.098 32.500 -0.220 0.000 0.713 130 K HN 0.223 nan 8.250 nan 0.000 0.443 131 Y N 0.227 120.642 120.300 0.191 0.000 2.263 131 Y HA -0.015 4.535 4.550 0.000 0.000 0.292 131 Y C 2.465 178.554 175.900 0.316 0.000 1.130 131 Y CA 1.024 59.284 58.100 0.267 0.000 1.179 131 Y CB -0.464 38.205 38.460 0.348 0.000 0.998 131 Y HN 0.214 nan 8.280 nan 0.000 0.532 132 A N 0.515 123.549 122.820 0.357 0.000 1.902 132 A HA -0.254 4.066 4.320 0.000 0.000 0.217 132 A C 1.908 179.627 177.584 0.224 0.000 1.181 132 A CA 2.151 54.349 52.037 0.268 0.000 0.623 132 A CB -1.014 18.085 19.000 0.166 0.000 0.818 132 A HN 0.622 nan 8.150 nan 0.000 0.443 133 N N -0.078 118.708 118.700 0.144 0.000 2.244 133 N HA -0.015 4.726 4.740 0.000 0.000 0.183 133 N C 1.902 177.449 175.510 0.062 0.000 1.016 133 N CA 0.898 53.997 53.050 0.082 0.000 0.866 133 N CB -0.222 38.286 38.487 0.035 0.000 0.980 133 N HN 0.507 nan 8.380 nan 0.000 0.430 134 A N 0.341 123.193 122.820 0.053 0.000 1.898 134 A HA -0.116 4.204 4.320 0.000 0.000 0.216 134 A C 1.597 179.130 177.584 -0.085 0.000 1.181 134 A CA 0.949 52.956 52.037 -0.051 0.000 0.620 134 A CB -0.889 18.050 19.000 -0.101 0.000 0.819 134 A HN 0.418 nan 8.150 nan 0.000 0.442 135 W N -0.277 121.041 121.300 0.030 0.000 2.402 135 W HA 0.055 4.715 4.660 0.000 0.000 0.286 135 W C 2.662 179.186 176.519 0.008 0.000 1.221 135 W CA 1.191 58.550 57.345 0.023 0.000 1.257 135 W CB -0.068 29.416 29.460 0.041 0.000 1.120 135 W HN 0.384 nan 8.180 nan 0.000 0.551 136 A N 0.315 123.256 122.820 0.202 0.000 1.972 136 A HA -0.186 4.134 4.320 0.000 0.000 0.219 136 A C 1.926 179.543 177.584 0.056 0.000 1.169 136 A CA 1.473 53.582 52.037 0.121 0.000 0.635 136 A CB -0.485 18.568 19.000 0.089 0.000 0.810 136 A HN 0.258 nan 8.150 nan 0.000 0.446 137 K N -0.961 119.444 120.400 0.008 0.000 2.148 137 K HA -0.055 4.266 4.320 0.000 0.000 0.204 137 K C 1.844 178.397 176.600 -0.079 0.000 1.050 137 K CA 1.136 57.398 56.287 -0.041 0.000 0.942 137 K CB -0.279 32.181 32.500 -0.067 0.000 0.724 137 K HN 0.421 nan 8.250 nan 0.000 0.446 138 L N 0.971 122.133 121.223 -0.102 0.000 2.072 138 L HA -0.096 4.244 4.340 0.000 0.000 0.205 138 L C 1.975 178.786 176.870 -0.098 0.000 1.079 138 L CA 1.373 56.116 54.840 -0.162 0.000 0.752 138 L CB -0.306 41.608 42.059 -0.242 0.000 0.906 138 L HN -0.165 nan 8.230 nan 0.000 0.436 139 V N 0.342 120.282 119.914 0.043 0.000 2.490 139 V HA -0.267 3.854 4.120 0.000 0.000 0.250 139 V C 2.806 178.941 176.094 0.069 0.000 1.061 139 V CA 1.461 63.844 62.300 0.139 0.000 1.064 139 V CB -1.349 30.590 31.823 0.193 0.000 0.670 139 V HN 0.600 nan 8.190 nan 0.000 0.461 140 A N -0.266 122.561 122.820 0.011 0.000 2.019 140 A HA -0.138 4.183 4.320 0.000 0.000 0.219 140 A C 2.348 179.879 177.584 -0.088 0.000 1.164 140 A CA 1.867 53.890 52.037 -0.022 0.000 0.644 140 A CB -0.502 18.484 19.000 -0.024 0.000 0.805 140 A HN 0.377 nan 8.150 nan 0.000 0.449 141 V N -0.522 119.308 119.914 -0.141 0.000 2.358 141 V HA -0.198 3.922 4.120 0.000 0.000 0.246 141 V C 2.529 178.477 176.094 -0.244 0.000 1.047 141 V CA 1.895 64.073 62.300 -0.204 0.000 1.035 141 V CB -0.707 30.956 31.823 -0.267 0.000 0.658 141 V HN 0.382 nan 8.190 nan 0.000 0.452 142 V N -0.403 119.346 119.914 -0.275 0.000 2.358 142 V HA -0.293 3.827 4.120 0.000 0.000 0.246 142 V C 2.437 178.286 176.094 -0.409 0.000 1.047 142 V CA 1.839 63.913 62.300 -0.377 0.000 1.035 142 V CB -0.795 30.735 31.823 -0.488 0.000 0.658 142 V HN 0.558 nan 8.190 nan 0.000 0.452 143 Q N 0.044 119.676 119.800 -0.280 0.000 2.135 143 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 143 Q C 2.357 178.267 176.000 -0.150 0.000 0.981 143 Q CA 1.728 57.417 55.803 -0.191 0.000 0.856 143 Q CB -0.407 28.309 28.738 -0.037 0.000 0.902 143 Q HN 0.683 nan 8.270 nan 0.000 0.425 144 A N 0.517 123.253 122.820 -0.139 0.000 2.121 144 A HA 0.008 4.329 4.320 0.000 0.000 0.218 144 A C 1.984 179.495 177.584 -0.121 0.000 1.154 144 A CA 1.342 53.313 52.037 -0.111 0.000 0.679 144 A CB -0.257 18.677 19.000 -0.109 0.000 0.795 144 A HN 0.355 nan 8.150 nan 0.000 0.458 145 A N -1.127 121.595 122.820 -0.163 0.000 2.308 145 A HA 0.553 4.873 4.320 0.000 0.000 0.217 145 A C 0.824 178.331 177.584 -0.128 0.000 1.216 145 A CA -0.211 51.739 52.037 -0.144 0.000 0.864 145 A CB -0.127 18.774 19.000 -0.165 0.000 0.902 145 A HN 0.402 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.136 121.223 -0.145 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.771 54.840 -0.114 0.000 0.813 146 L CB 0.000 41.963 42.059 -0.160 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502