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 2c8f_1_F DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL NMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE M 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.573 175.510 0.106 0.000 1.280 44 N CA 0.000 53.084 53.050 0.057 0.000 0.885 44 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 45 T N -0.401 114.141 114.554 -0.020 0.000 2.928 45 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 45 T C -1.426 173.200 174.700 -0.124 0.000 1.008 45 T CA 0.070 62.180 62.100 0.017 0.000 1.057 45 T CB 0.109 68.962 68.868 -0.025 0.000 1.018 45 T HN 0.266 nan 8.240 nan 0.000 0.493 46 Y N 2.357 122.621 120.300 -0.059 0.000 2.322 46 Y HA 0.338 4.888 4.550 -0.000 0.000 0.324 46 Y C 0.301 176.122 175.900 -0.132 0.000 1.027 46 Y CA -0.916 57.138 58.100 -0.076 0.000 1.179 46 Y CB 1.629 40.051 38.460 -0.062 0.000 1.136 46 Y HN 0.663 nan 8.280 nan 0.000 0.449 47 Q N 2.886 122.617 119.800 -0.115 0.000 2.269 47 Q HA 0.049 4.389 4.340 -0.000 0.000 0.300 47 Q C -0.818 174.970 176.000 -0.354 0.000 1.070 47 Q CA 0.631 56.252 55.803 -0.303 0.000 0.957 47 Q CB 0.557 28.981 28.738 -0.523 0.000 1.131 47 Q HN 0.626 nan 8.270 nan 0.000 0.377 48 E N 3.860 123.894 120.200 -0.277 0.000 2.129 48 E HA 0.213 4.563 4.350 -0.000 0.000 0.268 48 E C -1.159 175.298 176.600 -0.237 0.000 0.900 48 E CA -0.461 55.856 56.400 -0.138 0.000 0.755 48 E CB 0.916 30.655 29.700 0.065 0.000 1.117 48 E HN 0.451 nan 8.360 nan 0.000 0.410 49 F N 1.459 121.390 119.950 -0.031 0.000 2.495 49 F HA 0.014 4.540 4.527 -0.000 0.000 0.365 49 F C 1.965 177.737 175.800 -0.046 0.000 1.090 49 F CA 0.037 57.998 58.000 -0.066 0.000 1.235 49 F CB 0.804 39.744 39.000 -0.100 0.000 1.119 49 F HN 0.455 nan 8.300 nan 0.000 0.562 50 T N -1.383 113.247 114.554 0.126 0.000 3.107 50 T HA 0.053 4.403 4.350 -0.000 0.000 0.249 50 T C 0.264 174.994 174.700 0.050 0.000 1.096 50 T CA -0.154 61.980 62.100 0.056 0.000 1.012 50 T CB -0.385 68.502 68.868 0.032 0.000 0.977 50 T HN 0.658 nan 8.240 nan 0.000 0.527 51 N N -0.481 118.265 118.700 0.076 0.000 2.431 51 N HA 0.207 4.947 4.740 -0.000 0.000 0.275 51 N C 0.304 175.826 175.510 0.019 0.000 1.091 51 N CA -0.540 52.533 53.050 0.039 0.000 0.922 51 N CB 2.104 40.614 38.487 0.039 0.000 1.666 51 N HN 0.015 nan 8.380 nan 0.000 0.484 52 I N 2.338 122.909 120.570 0.002 0.000 2.151 52 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 52 I C 1.308 177.411 176.117 -0.024 0.000 1.080 52 I CA 1.795 63.089 61.300 -0.010 0.000 1.339 52 I CB 0.080 38.078 38.000 -0.004 0.000 1.039 52 I HN 0.606 nan 8.210 nan 0.000 0.409 53 D N -0.069 120.323 120.400 -0.014 0.000 2.144 53 D HA -0.225 4.415 4.640 -0.000 0.000 0.200 53 D C 1.982 178.264 176.300 -0.031 0.000 0.978 53 D CA 1.013 55.003 54.000 -0.016 0.000 0.833 53 D CB -0.253 40.544 40.800 -0.004 0.000 0.961 53 D HN 0.550 nan 8.370 nan 0.000 0.470 54 Q N 0.473 120.258 119.800 -0.024 0.000 2.079 54 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 54 Q C 2.013 177.898 176.000 -0.192 0.000 0.974 54 Q CA 1.378 57.171 55.803 -0.016 0.000 0.840 54 Q CB 0.021 28.804 28.738 0.074 0.000 0.898 54 Q HN 0.160 nan 8.270 nan 0.000 0.430 55 A N 0.867 123.480 122.820 -0.345 0.000 1.969 55 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 55 A C 1.992 179.382 177.584 -0.324 0.000 1.169 55 A CA 1.281 52.910 52.037 -0.679 0.000 0.635 55 A CB -0.275 18.436 19.000 -0.481 0.000 0.810 55 A HN 0.245 nan 8.150 nan 0.000 0.445 56 K N -0.557 119.755 120.400 -0.147 0.000 2.062 56 K HA 0.009 4.328 4.320 -0.000 0.000 0.205 56 K C 2.324 178.840 176.600 -0.140 0.000 1.051 56 K CA 0.944 57.183 56.287 -0.079 0.000 0.941 56 K CB -0.240 32.260 32.500 0.000 0.000 0.719 56 K HN 0.420 nan 8.250 nan 0.000 0.440 57 A N 0.402 123.169 122.820 -0.089 0.000 1.933 57 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 57 A C 1.886 179.426 177.584 -0.074 0.000 1.175 57 A CA 1.270 53.268 52.037 -0.065 0.000 0.628 57 A CB -0.850 18.140 19.000 -0.016 0.000 0.814 57 A HN 0.609 nan 8.150 nan 0.000 0.444 58 W N 0.632 121.762 121.300 -0.283 0.000 2.381 58 W HA -0.012 4.648 4.660 -0.000 0.000 0.301 58 W C 2.195 178.491 176.519 -0.373 0.000 1.205 58 W CA 1.893 59.085 57.345 -0.255 0.000 1.285 58 W CB -0.424 28.865 29.460 -0.285 0.000 1.133 58 W HN 0.272 nan 8.180 nan 0.000 0.521 59 G N 0.342 108.932 108.800 -0.351 0.000 2.484 59 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.215 59 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.215 59 G C 1.236 175.589 174.900 -0.910 0.000 1.219 59 G CA 1.407 45.794 45.100 -1.188 0.000 0.791 59 G HN 0.424 nan 8.290 nan 0.000 0.550 60 N N 0.900 119.256 118.700 -0.575 0.000 2.133 60 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 60 N C 2.423 177.817 175.510 -0.194 0.000 1.012 60 N CA 1.013 53.945 53.050 -0.197 0.000 0.871 60 N CB -0.157 38.267 38.487 -0.104 0.000 1.011 60 N HN 0.391 nan 8.380 nan 0.000 0.435 61 A N 0.732 123.384 122.820 -0.281 0.000 1.929 61 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 61 A C 2.102 179.462 177.584 -0.373 0.000 1.176 61 A CA 0.923 52.795 52.037 -0.274 0.000 0.628 61 A CB -0.121 18.725 19.000 -0.256 0.000 0.816 61 A HN 0.154 nan 8.150 nan 0.000 0.444 62 Q N -1.341 118.138 119.800 -0.535 0.000 2.119 62 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 62 Q C 1.880 177.381 176.000 -0.832 0.000 0.972 62 Q CA 1.713 57.175 55.803 -0.567 0.000 0.847 62 Q CB -0.806 27.583 28.738 -0.582 0.000 0.903 62 Q HN 0.832 nan 8.270 nan 0.000 0.433 63 Y N 2.170 121.942 120.300 -0.879 0.000 2.165 63 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 63 Y C 1.878 177.363 175.900 -0.691 0.000 1.155 63 Y CA 1.600 59.067 58.100 -1.056 0.000 1.164 63 Y CB 0.091 38.346 38.460 -0.343 0.000 0.978 63 Y HN -0.064 nan 8.280 nan 0.000 0.513 64 K N 0.987 121.150 120.400 -0.396 0.000 2.147 64 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 64 K C 1.486 177.904 176.600 -0.304 0.000 1.049 64 K CA 1.917 58.036 56.287 -0.279 0.000 0.936 64 K CB -0.508 31.915 32.500 -0.127 0.000 0.722 64 K HN 0.605 nan 8.250 nan 0.000 0.446 65 K N -0.504 119.713 120.400 -0.306 0.000 2.546 65 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 65 K C 0.884 177.458 176.600 -0.042 0.000 1.028 65 K CA 0.229 56.420 56.287 -0.159 0.000 1.150 65 K CB 0.011 32.444 32.500 -0.112 0.000 0.876 65 K HN -0.090 nan 8.250 nan 0.000 0.508 66 Y N 1.561 121.703 120.300 -0.263 0.000 2.231 66 Y HA 0.159 4.709 4.550 -0.000 0.000 0.294 66 Y C 1.651 177.429 175.900 -0.203 0.000 1.120 66 Y CA 0.318 58.269 58.100 -0.248 0.000 1.141 66 Y CB -0.692 37.554 38.460 -0.356 0.000 1.022 66 Y HN 0.371 nan 8.280 nan 0.000 0.523 67 G N 1.283 110.042 108.800 -0.069 0.000 2.351 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.297 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.297 67 G C -0.294 174.577 174.900 -0.049 0.000 1.054 67 G CA -0.010 45.051 45.100 -0.065 0.000 1.123 67 G HN 0.246 nan 8.290 nan 0.000 0.512 68 L N 1.443 122.632 121.223 -0.056 0.000 2.360 68 L HA 0.352 4.691 4.340 -0.000 0.000 0.276 68 L C 1.670 178.529 176.870 -0.020 0.000 1.121 68 L CA 0.012 54.829 54.840 -0.039 0.000 0.845 68 L CB 0.828 42.876 42.059 -0.019 0.000 1.143 68 L HN 0.636 nan 8.230 nan 0.000 0.452 69 S N 2.844 118.533 115.700 -0.019 0.000 2.589 69 S HA -0.066 4.404 4.470 -0.000 0.000 0.256 69 S C 0.997 175.598 174.600 0.003 0.000 1.383 69 S CA -0.095 58.101 58.200 -0.007 0.000 0.983 69 S CB 0.789 63.984 63.200 -0.008 0.000 0.908 69 S HN 0.764 nan 8.310 nan 0.000 0.572 70 K N 0.290 120.694 120.400 0.008 0.000 2.116 70 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 70 K C 2.216 178.825 176.600 0.015 0.000 1.052 70 K CA 1.193 57.489 56.287 0.016 0.000 0.952 70 K CB -0.472 32.037 32.500 0.015 0.000 0.729 70 K HN 0.738 nan 8.250 nan 0.000 0.446 71 S N 1.563 117.270 115.700 0.010 0.000 2.343 71 S HA -0.173 4.297 4.470 -0.000 0.000 0.219 71 S C 1.663 176.267 174.600 0.008 0.000 1.033 71 S CA 1.413 59.620 58.200 0.012 0.000 1.014 71 S CB -0.558 62.648 63.200 0.010 0.000 0.915 71 S HN 0.387 nan 8.310 nan 0.000 0.435 72 E N 1.458 121.657 120.200 -0.003 0.000 2.136 72 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 72 E C 2.145 178.736 176.600 -0.014 0.000 1.019 72 E CA 1.380 57.768 56.400 -0.021 0.000 0.819 72 E CB -0.212 29.463 29.700 -0.041 0.000 0.739 72 E HN 0.481 nan 8.360 nan 0.000 0.458 73 K N 0.609 121.015 120.400 0.010 0.000 2.002 73 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 73 K C 2.145 178.765 176.600 0.033 0.000 1.048 73 K CA 1.540 57.847 56.287 0.034 0.000 0.930 73 K CB -0.038 32.495 32.500 0.053 0.000 0.714 73 K HN 0.046 nan 8.250 nan 0.000 0.438 74 E N 0.031 120.250 120.200 0.032 0.000 2.106 74 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 74 E C 1.842 178.469 176.600 0.045 0.000 0.984 74 E CA 1.014 57.438 56.400 0.040 0.000 0.806 74 E CB -0.042 29.679 29.700 0.035 0.000 0.750 74 E HN 0.346 nan 8.360 nan 0.000 0.458 75 A N 0.897 123.736 122.820 0.033 0.000 1.908 75 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 75 A C 2.163 179.778 177.584 0.051 0.000 1.181 75 A CA 1.295 53.354 52.037 0.037 0.000 0.627 75 A CB -0.651 18.358 19.000 0.014 0.000 0.818 75 A HN 0.204 nan 8.150 nan 0.000 0.445 76 I N -0.413 120.170 120.570 0.021 0.000 2.286 76 I HA -0.204 3.965 4.170 -0.000 0.000 0.248 76 I C 2.280 178.469 176.117 0.120 0.000 1.115 76 I CA 1.054 62.376 61.300 0.037 0.000 1.392 76 I CB -0.275 37.711 38.000 -0.023 0.000 1.065 76 I HN 0.170 nan 8.210 nan 0.000 0.418 77 V N 0.771 120.742 119.914 0.095 0.000 2.307 77 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 77 V C 2.513 178.681 176.094 0.123 0.000 1.045 77 V CA 2.206 64.578 62.300 0.120 0.000 1.024 77 V CB -0.826 31.059 31.823 0.102 0.000 0.651 77 V HN 0.531 nan 8.190 nan 0.000 0.449 78 S N -0.598 115.159 115.700 0.094 0.000 2.447 78 S HA -0.222 4.248 4.470 -0.000 0.000 0.233 78 S C 1.885 176.521 174.600 0.060 0.000 1.006 78 S CA 1.433 59.671 58.200 0.063 0.000 0.957 78 S CB -0.700 62.535 63.200 0.058 0.000 0.773 78 S HN 0.676 nan 8.310 nan 0.000 0.507 79 Y N 3.810 124.107 120.300 -0.005 0.000 2.220 79 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 79 Y C 2.545 178.443 175.900 -0.003 0.000 1.129 79 Y CA 1.763 59.849 58.100 -0.022 0.000 1.161 79 Y CB -1.019 37.381 38.460 -0.100 0.000 0.997 79 Y HN 0.398 nan 8.280 nan 0.000 0.522 80 T N -1.894 112.624 114.554 -0.059 0.000 3.007 80 T HA -0.029 4.321 4.350 -0.000 0.000 0.270 80 T C 1.965 176.583 174.700 -0.137 0.000 1.107 80 T CA 1.449 63.498 62.100 -0.085 0.000 1.118 80 T CB -0.654 68.296 68.868 0.137 0.000 0.889 80 T HN 0.401 nan 8.240 nan 0.000 0.506 81 K N 1.606 121.921 120.400 -0.143 0.000 2.044 81 K HA 0.241 4.561 4.320 -0.000 0.000 0.204 81 K C 1.869 178.332 176.600 -0.228 0.000 1.049 81 K CA 1.245 57.388 56.287 -0.239 0.000 0.945 81 K CB -0.518 31.884 32.500 -0.163 0.000 0.724 81 K HN 0.449 nan 8.250 nan 0.000 0.440 82 S N -0.140 115.439 115.700 -0.203 0.000 2.558 82 S HA 0.516 4.986 4.470 -0.000 0.000 0.238 82 S C 1.342 175.808 174.600 -0.224 0.000 1.183 82 S CA -0.102 57.999 58.200 -0.165 0.000 1.185 82 S CB 0.805 63.954 63.200 -0.084 0.000 1.003 82 S HN 0.642 nan 8.310 nan 0.000 0.478 83 A N 2.167 124.752 122.820 -0.392 0.000 1.902 83 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 83 A C 2.323 179.824 177.584 -0.138 0.000 1.181 83 A CA 2.048 53.758 52.037 -0.545 0.000 0.623 83 A CB -0.836 17.774 19.000 -0.649 0.000 0.818 83 A HN 0.689 nan 8.150 nan 0.000 0.443 84 S N -0.622 115.029 115.700 -0.082 0.000 2.402 84 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 84 S C 1.875 176.487 174.600 0.020 0.000 1.021 84 S CA 1.699 59.898 58.200 -0.001 0.000 0.974 84 S CB -0.605 62.593 63.200 -0.003 0.000 0.800 84 S HN 0.780 nan 8.310 nan 0.000 0.484 85 E N 2.043 122.242 120.200 -0.002 0.000 2.005 85 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 85 E C 1.947 178.579 176.600 0.053 0.000 0.987 85 E CA 1.061 57.471 56.400 0.017 0.000 0.814 85 E CB -1.338 28.361 29.700 -0.001 0.000 0.772 85 E HN 0.622 nan 8.360 nan 0.000 0.453 86 I N 0.785 121.396 120.570 0.069 0.000 2.290 86 I HA -0.380 3.790 4.170 -0.000 0.000 0.253 86 I C 1.926 178.158 176.117 0.191 0.000 1.112 86 I CA 2.044 63.432 61.300 0.147 0.000 1.377 86 I CB 0.006 38.143 38.000 0.229 0.000 1.060 86 I HN 0.248 nan 8.210 nan 0.000 0.428 87 N N 0.956 119.770 118.700 0.190 0.000 2.135 87 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 87 N C 1.857 177.444 175.510 0.129 0.000 1.027 87 N CA 1.465 54.632 53.050 0.194 0.000 0.849 87 N CB -0.915 37.697 38.487 0.210 0.000 1.002 87 N HN 0.524 nan 8.380 nan 0.000 0.425 88 G N 1.956 110.816 108.800 0.099 0.000 2.469 88 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 88 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 88 G C 1.660 176.594 174.900 0.056 0.000 1.136 88 G CA 0.811 45.956 45.100 0.074 0.000 0.759 88 G HN 0.215 nan 8.290 nan 0.000 0.562 89 K N 0.272 120.707 120.400 0.059 0.000 2.007 89 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 89 K C 2.625 179.237 176.600 0.021 0.000 1.047 89 K CA 0.699 57.009 56.287 0.039 0.000 0.937 89 K CB -0.644 31.885 32.500 0.050 0.000 0.718 89 K HN 0.361 nan 8.250 nan 0.000 0.438 90 L N 0.589 121.839 121.223 0.045 0.000 2.127 90 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 90 L C 2.739 179.585 176.870 -0.040 0.000 1.089 90 L CA 1.312 56.161 54.840 0.014 0.000 0.757 90 L CB -0.170 41.917 42.059 0.048 0.000 0.899 90 L HN 0.191 nan 8.230 nan 0.000 0.434 91 R N -0.725 119.790 120.500 0.025 0.000 2.055 91 R HA -0.187 4.153 4.340 -0.000 0.000 0.228 91 R C 2.255 178.498 176.300 -0.096 0.000 1.143 91 R CA 1.413 57.535 56.100 0.037 0.000 0.945 91 R CB -0.371 30.012 30.300 0.138 0.000 0.841 91 R HN 0.278 nan 8.270 nan 0.000 0.429 92 Q N 0.534 120.313 119.800 -0.036 0.000 2.325 92 Q HA -0.182 4.157 4.340 -0.000 0.000 0.211 92 Q C 0.251 176.196 176.000 -0.092 0.000 0.988 92 Q CA 1.628 57.406 55.803 -0.042 0.000 0.887 92 Q CB 0.063 28.795 28.738 -0.010 0.000 0.915 92 Q HN 0.176 nan 8.270 nan 0.000 0.440 93 N N -0.709 117.905 118.700 -0.143 0.000 2.234 93 N HA 0.105 4.845 4.740 -0.000 0.000 0.227 93 N C -0.661 174.681 175.510 -0.281 0.000 1.151 93 N CA 0.837 53.793 53.050 -0.157 0.000 0.865 93 N CB 1.026 39.453 38.487 -0.100 0.000 1.066 93 N HN 0.283 nan 8.380 nan 0.000 0.515 94 K N 0.382 120.469 120.400 -0.521 0.000 3.012 94 K HA -0.149 4.171 4.320 -0.000 0.000 0.259 94 K C 1.049 177.161 176.600 -0.813 0.000 0.989 94 K CA 1.359 57.066 56.287 -0.967 0.000 0.728 94 K CB -2.795 29.464 32.500 -0.402 0.000 1.260 94 K HN 0.830 nan 8.250 nan 0.000 0.480 95 G N -2.930 105.519 108.800 -0.585 0.000 2.176 95 G HA2 0.041 4.001 3.960 -0.000 0.000 0.252 95 G HA3 0.041 4.001 3.960 -0.000 0.000 0.252 95 G C 0.271 175.136 174.900 -0.058 0.000 1.024 95 G CA 0.343 45.367 45.100 -0.126 0.000 0.755 95 G HN 1.721 nan 8.290 nan 0.000 0.507 96 V N 0.748 120.605 119.914 -0.094 0.000 2.540 96 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 96 V C 1.209 177.281 176.094 -0.038 0.000 1.035 96 V CA -0.179 62.088 62.300 -0.054 0.000 0.873 96 V CB 1.632 33.421 31.823 -0.056 0.000 0.992 96 V HN 0.443 nan 8.190 nan 0.000 0.428 97 I N 1.100 121.661 120.570 -0.015 0.000 4.057 97 I HA 0.246 4.416 4.170 -0.000 0.000 0.334 97 I C 1.744 177.865 176.117 0.006 0.000 1.308 97 I CA 0.173 61.475 61.300 0.003 0.000 1.125 97 I CB -0.159 37.854 38.000 0.022 0.000 1.034 97 I HN 0.503 nan 8.210 nan 0.000 0.401 98 N N 2.901 121.600 118.700 -0.001 0.000 2.000 98 N HA -0.154 4.586 4.740 -0.000 0.000 0.198 98 N C 1.912 177.425 175.510 0.004 0.000 1.057 98 N CA 2.368 55.419 53.050 0.002 0.000 0.858 98 N CB -0.606 37.879 38.487 -0.003 0.000 1.057 98 N HN 0.514 nan 8.380 nan 0.000 0.423 99 G N -0.182 108.617 108.800 -0.001 0.000 2.740 99 G HA2 0.056 4.015 3.960 -0.000 0.000 0.208 99 G HA3 0.056 4.015 3.960 -0.000 0.000 0.208 99 G C 0.611 175.514 174.900 0.005 0.000 1.148 99 G CA 0.417 45.518 45.100 0.001 0.000 0.795 99 G HN 0.314 nan 8.290 nan 0.000 0.526 100 F N 0.763 120.719 119.950 0.009 0.000 2.410 100 F HA 0.652 5.179 4.527 -0.000 0.000 0.334 100 F C -1.400 174.412 175.800 0.020 0.000 1.134 100 F CA -2.854 55.156 58.000 0.017 0.000 1.227 100 F CB -0.362 38.654 39.000 0.025 0.000 1.194 100 F HN -0.009 nan 8.300 nan 0.000 0.571 101 P HA 0.017 nan 4.420 nan 0.000 0.268 101 P C 0.699 178.014 177.300 0.025 0.000 1.189 101 P CA 0.702 63.815 63.100 0.021 0.000 0.771 101 P CB 0.693 32.406 31.700 0.023 0.000 0.822 102 S N 0.788 116.501 115.700 0.021 0.000 2.436 102 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 102 S C 1.630 176.246 174.600 0.027 0.000 1.014 102 S CA 0.859 59.073 58.200 0.022 0.000 0.950 102 S CB -0.617 62.594 63.200 0.018 0.000 0.784 102 S HN 0.673 nan 8.310 nan 0.000 0.504 103 N N 2.156 120.872 118.700 0.027 0.000 2.135 103 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 103 N C 1.818 177.353 175.510 0.042 0.000 1.027 103 N CA 0.953 54.021 53.050 0.031 0.000 0.849 103 N CB -0.800 37.703 38.487 0.027 0.000 1.002 103 N HN 0.409 nan 8.380 nan 0.000 0.425 104 L N 0.401 121.651 121.223 0.046 0.000 2.201 104 L HA 0.049 4.389 4.340 -0.000 0.000 0.212 104 L C 2.344 179.256 176.870 0.070 0.000 1.105 104 L CA 0.711 55.588 54.840 0.063 0.000 0.775 104 L CB -0.156 41.939 42.059 0.061 0.000 0.913 104 L HN 0.077 nan 8.230 nan 0.000 0.440 105 I N -0.513 120.090 120.570 0.055 0.000 2.202 105 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 105 I C 2.461 178.613 176.117 0.059 0.000 1.091 105 I CA 0.945 62.277 61.300 0.054 0.000 1.368 105 I CB -0.239 37.783 38.000 0.037 0.000 1.058 105 I HN 0.134 nan 8.210 nan 0.000 0.410 106 K N 0.799 121.229 120.400 0.049 0.000 2.057 106 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 106 K C 2.050 178.683 176.600 0.054 0.000 1.049 106 K CA 1.386 57.700 56.287 0.045 0.000 0.931 106 K CB -0.375 32.146 32.500 0.035 0.000 0.714 106 K HN 0.217 nan 8.250 nan 0.000 0.440 107 Q N -0.442 119.396 119.800 0.064 0.000 2.047 107 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 107 Q C 1.871 177.926 176.000 0.091 0.000 1.005 107 Q CA 2.523 58.371 55.803 0.076 0.000 0.866 107 Q CB -0.227 28.570 28.738 0.098 0.000 0.938 107 Q HN 0.110 nan 8.270 nan 0.000 0.414 108 V N 0.489 120.479 119.914 0.126 0.000 2.407 108 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 108 V C 1.836 178.019 176.094 0.148 0.000 1.055 108 V CA 2.107 64.516 62.300 0.181 0.000 1.049 108 V CB -0.490 31.439 31.823 0.177 0.000 0.662 108 V HN 0.384 nan 8.190 nan 0.000 0.455 109 E N -0.077 120.181 120.200 0.096 0.000 2.106 109 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 109 E C 2.203 178.844 176.600 0.068 0.000 0.984 109 E CA 1.005 57.450 56.400 0.075 0.000 0.806 109 E CB -0.107 29.623 29.700 0.051 0.000 0.750 109 E HN 0.501 nan 8.360 nan 0.000 0.458 110 L N 0.343 121.598 121.223 0.053 0.000 2.131 110 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 110 L C 2.351 179.226 176.870 0.009 0.000 1.087 110 L CA 0.437 55.292 54.840 0.026 0.000 0.767 110 L CB -0.187 41.881 42.059 0.016 0.000 0.917 110 L HN 0.165 nan 8.230 nan 0.000 0.441 111 L N -0.251 120.983 121.223 0.018 0.000 2.017 111 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 111 L C 2.269 179.221 176.870 0.137 0.000 1.073 111 L CA 1.463 56.284 54.840 -0.032 0.000 0.745 111 L CB -0.408 41.590 42.059 -0.103 0.000 0.894 111 L HN 0.290 nan 8.230 nan 0.000 0.432 112 D N -0.575 119.976 120.400 0.252 0.000 2.178 112 D HA -0.208 4.431 4.640 -0.000 0.000 0.202 112 D C 2.045 178.488 176.300 0.239 0.000 0.974 112 D CA 1.017 55.217 54.000 0.334 0.000 0.841 112 D CB 0.062 40.983 40.800 0.203 0.000 0.953 112 D HN 0.302 nan 8.370 nan 0.000 0.478 113 K N 0.825 121.298 120.400 0.121 0.000 2.155 113 K HA -0.057 4.262 4.320 -0.000 0.000 0.203 113 K C 2.140 178.753 176.600 0.021 0.000 1.052 113 K CA 0.726 57.050 56.287 0.062 0.000 0.948 113 K CB 0.149 32.667 32.500 0.030 0.000 0.728 113 K HN -0.180 nan 8.250 nan 0.000 0.448 114 S N 0.584 116.258 115.700 -0.043 0.000 2.370 114 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 114 S C 1.479 175.935 174.600 -0.241 0.000 1.033 114 S CA 1.388 59.474 58.200 -0.190 0.000 1.011 114 S CB -0.374 62.626 63.200 -0.334 0.000 0.852 114 S HN 0.304 nan 8.310 nan 0.000 0.457 115 F N 2.558 122.448 119.950 -0.100 0.000 2.250 115 F HA -0.105 4.422 4.527 -0.000 0.000 0.301 115 F C 2.131 177.879 175.800 -0.087 0.000 1.077 115 F CA 0.608 58.548 58.000 -0.099 0.000 1.348 115 F CB -0.693 38.282 39.000 -0.042 0.000 1.040 115 F HN 0.180 nan 8.300 nan 0.000 0.509 116 N N 0.540 119.295 118.700 0.092 0.000 2.258 116 N HA -0.181 4.559 4.740 -0.000 0.000 0.187 116 N C 1.445 176.949 175.510 -0.010 0.000 1.012 116 N CA 1.285 54.358 53.050 0.038 0.000 0.870 116 N CB -0.283 38.218 38.487 0.023 0.000 0.977 116 N HN 0.400 nan 8.380 nan 0.000 0.434 117 K N -0.547 119.806 120.400 -0.078 0.000 2.352 117 K HA 0.246 4.565 4.320 -0.000 0.000 0.194 117 K C 0.304 176.775 176.600 -0.214 0.000 1.038 117 K CA 0.260 56.476 56.287 -0.119 0.000 1.023 117 K CB 0.484 32.901 32.500 -0.138 0.000 0.840 117 K HN 0.095 nan 8.250 nan 0.000 0.519 118 M N 2.423 121.849 119.600 -0.291 0.000 2.268 118 M HA 0.246 4.726 4.480 -0.000 0.000 0.340 118 M C -0.933 175.327 176.300 -0.067 0.000 1.099 118 M CA -0.329 54.681 55.300 -0.483 0.000 1.053 118 M CB 0.824 32.982 32.600 -0.736 0.000 1.284 118 M HN -0.238 nan 8.290 nan 0.000 0.410 119 K N 1.180 121.603 120.400 0.039 0.000 2.259 119 K HA 0.459 4.779 4.320 -0.000 0.000 0.249 119 K C -0.195 176.499 176.600 0.155 0.000 0.942 119 K CA -0.555 55.797 56.287 0.109 0.000 0.816 119 K CB 2.274 34.824 32.500 0.082 0.000 1.155 119 K HN 0.320 nan 8.250 nan 0.000 0.428 120 T N 2.807 117.477 114.554 0.193 0.000 2.794 120 T HA 0.205 4.554 4.350 -0.000 0.000 0.296 120 T C -1.543 173.274 174.700 0.194 0.000 0.949 120 T CA -1.656 60.599 62.100 0.259 0.000 1.101 120 T CB 0.523 69.598 68.868 0.345 0.000 0.905 120 T HN 0.247 nan 8.240 nan 0.000 0.516 121 P HA 0.097 nan 4.420 nan 0.000 0.241 121 P C -0.139 177.248 177.300 0.144 0.000 1.191 121 P CA 0.448 63.622 63.100 0.122 0.000 0.771 121 P CB 0.148 31.890 31.700 0.069 0.000 0.929 122 E N -1.537 118.791 120.200 0.212 0.000 2.433 122 E HA 0.382 4.731 4.350 -0.000 0.000 0.278 122 E C -0.868 175.792 176.600 0.100 0.000 0.976 122 E CA -1.163 55.322 56.400 0.141 0.000 0.793 122 E CB 0.157 29.960 29.700 0.172 0.000 1.311 122 E HN -0.335 nan 8.360 nan 0.000 0.460 123 N N 1.073 119.748 118.700 -0.042 0.000 2.411 123 N HA 0.215 4.955 4.740 -0.000 0.000 0.261 123 N C -0.433 175.058 175.510 -0.032 0.000 1.248 123 N CA 0.420 53.380 53.050 -0.151 0.000 0.885 123 N CB -0.027 38.112 38.487 -0.581 0.000 1.062 123 N HN 0.527 nan 8.380 nan 0.000 0.471 124 I N -2.059 118.590 120.570 0.132 0.000 2.994 124 I HA 0.516 4.685 4.170 -0.000 0.000 0.306 124 I C -0.741 175.463 176.117 0.146 0.000 1.195 124 I CA -1.057 60.289 61.300 0.077 0.000 1.001 124 I CB 2.001 40.025 38.000 0.040 0.000 1.244 124 I HN -0.010 nan 8.210 nan 0.000 0.437 125 M N 4.335 123.951 119.600 0.026 0.000 2.404 125 M HA 0.639 5.119 4.480 -0.000 0.000 0.338 125 M C -0.914 175.338 176.300 -0.079 0.000 1.150 125 M CA -0.443 54.802 55.300 -0.091 0.000 1.016 125 M CB 1.856 34.354 32.600 -0.170 0.000 1.672 125 M HN 0.560 nan 8.290 nan 0.000 0.448 126 L N 2.013 123.114 121.223 -0.203 0.000 2.350 126 L HA 0.692 5.032 4.340 -0.000 0.000 0.260 126 L C -1.325 175.349 176.870 -0.327 0.000 1.015 126 L CA -0.724 54.095 54.840 -0.036 0.000 0.821 126 L CB 2.201 44.309 42.059 0.081 0.000 1.370 126 L HN 0.456 nan 8.230 nan 0.000 0.416 127 F N 0.191 120.212 119.950 0.119 0.000 2.546 127 F HA 0.698 5.225 4.527 -0.000 0.000 0.320 127 F C 0.040 175.861 175.800 0.036 0.000 1.076 127 F CA -0.647 57.392 58.000 0.065 0.000 0.928 127 F CB 2.034 41.058 39.000 0.039 0.000 1.189 127 F HN 0.232 nan 8.300 nan 0.000 0.465 128 R N 0.149 120.724 120.500 0.125 0.000 2.698 128 R HA 0.695 5.035 4.340 -0.000 0.000 0.275 128 R C -0.792 175.468 176.300 -0.067 0.000 1.001 128 R CA -1.108 54.972 56.100 -0.034 0.000 0.896 128 R CB 2.461 32.758 30.300 -0.006 0.000 1.218 128 R HN 0.893 nan 8.270 nan 0.000 0.462 129 G N 1.234 109.972 108.800 -0.102 0.000 2.415 129 G HA2 0.475 4.435 3.960 -0.000 0.000 0.327 129 G HA3 0.475 4.435 3.960 -0.000 0.000 0.327 129 G C -1.054 173.790 174.900 -0.095 0.000 1.182 129 G CA -0.212 44.873 45.100 -0.026 0.000 0.924 129 G HN 0.467 nan 8.290 nan 0.000 0.470 130 D N 0.249 120.576 120.400 -0.122 0.000 2.552 130 D HA 0.294 4.934 4.640 -0.000 0.000 0.239 130 D C -0.968 175.322 176.300 -0.017 0.000 1.139 130 D CA -0.411 53.514 54.000 -0.126 0.000 0.914 130 D CB 2.865 43.432 40.800 -0.390 0.000 1.461 130 D HN 0.287 nan 8.370 nan 0.000 0.462 131 D N 0.123 120.549 120.400 0.044 0.000 2.387 131 D HA 0.224 4.864 4.640 -0.000 0.000 0.255 131 D C -1.557 174.815 176.300 0.120 0.000 1.081 131 D CA -1.461 52.586 54.000 0.077 0.000 0.994 131 D CB 1.147 41.998 40.800 0.085 0.000 1.127 131 D HN -0.084 nan 8.370 nan 0.000 0.513 132 P HA -0.170 nan 4.420 nan 0.000 0.217 132 P C 0.941 178.356 177.300 0.191 0.000 1.151 132 P CA 1.685 64.874 63.100 0.149 0.000 0.849 132 P CB 0.121 31.914 31.700 0.155 0.000 0.787 133 A N -1.842 121.088 122.820 0.183 0.000 2.172 133 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 133 A C 2.046 179.751 177.584 0.203 0.000 1.154 133 A CA 0.809 52.960 52.037 0.189 0.000 0.701 133 A CB -1.752 17.338 19.000 0.150 0.000 0.789 133 A HN 0.172 nan 8.150 nan 0.000 0.465 134 Y N 0.586 120.928 120.300 0.070 0.000 2.241 134 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 134 Y C 1.514 177.441 175.900 0.045 0.000 1.166 134 Y CA 1.954 60.077 58.100 0.039 0.000 1.203 134 Y CB -0.228 38.225 38.460 -0.011 0.000 0.977 134 Y HN 0.268 nan 8.280 nan 0.000 0.529 135 L N -0.307 120.920 121.223 0.007 0.000 2.567 135 L HA 0.330 4.670 4.340 -0.000 0.000 0.225 135 L C 0.947 178.022 176.870 0.341 0.000 1.119 135 L CA 0.362 55.211 54.840 0.015 0.000 0.871 135 L CB -0.410 41.491 42.059 -0.263 0.000 1.036 135 L HN 0.347 nan 8.230 nan 0.000 0.459 136 G N -0.815 108.166 108.800 0.301 0.000 2.357 136 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.643 136 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.643 136 G C 0.428 175.480 174.900 0.254 0.000 1.358 136 G CA -0.214 45.049 45.100 0.273 0.000 0.986 136 G HN 0.010 nan 8.290 nan 0.000 0.620 137 T N -1.783 112.856 114.554 0.141 0.000 2.881 137 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 137 T C 1.841 176.570 174.700 0.049 0.000 1.068 137 T CA 2.100 64.254 62.100 0.091 0.000 1.131 137 T CB -0.210 68.689 68.868 0.051 0.000 0.871 137 T HN 0.956 nan 8.240 nan 0.000 0.479 138 E N 0.323 120.513 120.200 -0.017 0.000 2.418 138 E HA -0.042 4.308 4.350 -0.000 0.000 0.197 138 E C 1.048 177.454 176.600 -0.322 0.000 1.026 138 E CA 0.554 56.829 56.400 -0.209 0.000 0.862 138 E CB -0.449 29.032 29.700 -0.366 0.000 0.799 138 E HN 0.663 nan 8.360 nan 0.000 0.518 139 F N 0.919 120.904 119.950 0.060 0.000 2.720 139 F HA 0.195 4.722 4.527 -0.000 0.000 0.301 139 F C 2.560 178.403 175.800 0.072 0.000 1.103 139 F CA -0.252 57.793 58.000 0.076 0.000 1.291 139 F CB 0.296 39.360 39.000 0.107 0.000 1.086 139 F HN -0.050 nan 8.300 nan 0.000 0.592 140 Q N 0.731 120.651 119.800 0.200 0.000 2.112 140 Q HA -0.204 4.135 4.340 -0.000 0.000 0.206 140 Q C 0.912 176.982 176.000 0.117 0.000 0.987 140 Q CA 1.680 57.572 55.803 0.148 0.000 0.858 140 Q CB 0.032 28.833 28.738 0.106 0.000 0.905 140 Q HN 0.276 nan 8.270 nan 0.000 0.420 141 N N -1.152 117.600 118.700 0.088 0.000 2.235 141 N HA 0.046 4.786 4.740 -0.000 0.000 0.231 141 N C 0.211 175.758 175.510 0.062 0.000 1.177 141 N CA 0.677 53.767 53.050 0.067 0.000 0.874 141 N CB 1.326 39.839 38.487 0.044 0.000 1.097 141 N HN 0.299 nan 8.380 nan 0.000 0.518 142 T N -2.718 111.887 114.554 0.084 0.000 2.985 142 T HA 0.114 4.464 4.350 -0.000 0.000 0.254 142 T C 1.623 176.409 174.700 0.143 0.000 1.021 142 T CA -0.116 62.031 62.100 0.079 0.000 0.957 142 T CB 0.127 69.002 68.868 0.012 0.000 1.047 142 T HN -0.056 nan 8.240 nan 0.000 0.511 143 L N 0.767 122.109 121.223 0.198 0.000 2.156 143 L HA 0.479 4.819 4.340 -0.000 0.000 0.208 143 L C 0.304 177.257 176.870 0.139 0.000 1.095 143 L CA 1.164 56.141 54.840 0.227 0.000 0.770 143 L CB -0.327 41.871 42.059 0.233 0.000 0.914 143 L HN 0.314 nan 8.230 nan 0.000 0.439 144 L N 0.760 122.044 121.223 0.102 0.000 2.296 144 L HA 0.331 4.671 4.340 -0.000 0.000 0.286 144 L C 0.101 177.005 176.870 0.057 0.000 1.023 144 L CA -0.758 54.122 54.840 0.067 0.000 0.812 144 L CB 1.002 43.094 42.059 0.055 0.000 1.223 144 L HN 0.069 nan 8.230 nan 0.000 0.421 145 N N 0.540 119.268 118.700 0.047 0.000 2.229 145 N HA -0.003 4.737 4.740 -0.000 0.000 0.242 145 N C 0.771 176.298 175.510 0.028 0.000 1.327 145 N CA -0.044 53.028 53.050 0.036 0.000 0.896 145 N CB 0.557 39.062 38.487 0.031 0.000 1.129 145 N HN 0.463 nan 8.380 nan 0.000 0.490 146 S N -1.152 114.562 115.700 0.023 0.000 2.556 146 S HA 0.059 4.529 4.470 -0.000 0.000 0.216 146 S C 0.314 174.922 174.600 0.014 0.000 0.970 146 S CA -0.300 57.911 58.200 0.018 0.000 0.912 146 S CB -0.561 62.649 63.200 0.017 0.000 0.790 146 S HN 0.586 nan 8.310 nan 0.000 0.504 147 N N 0.425 119.133 118.700 0.012 0.000 2.575 147 N HA 0.340 5.080 4.740 -0.000 0.000 0.275 147 N C 0.894 176.407 175.510 0.005 0.000 1.202 147 N CA 0.165 53.220 53.050 0.008 0.000 0.945 147 N CB 0.247 38.738 38.487 0.006 0.000 1.247 147 N HN 0.142 nan 8.380 nan 0.000 0.510 148 G N -0.067 108.738 108.800 0.009 0.000 2.280 148 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.282 148 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.282 148 G C 0.216 175.116 174.900 0.001 0.000 1.000 148 G CA 1.149 46.253 45.100 0.007 0.000 0.751 148 G HN 0.568 nan 8.290 nan 0.000 0.515 149 T N 0.033 114.588 114.554 0.002 0.000 2.928 149 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 149 T C 0.764 175.464 174.700 -0.000 0.000 1.008 149 T CA -0.984 61.112 62.100 -0.007 0.000 1.057 149 T CB 0.403 69.269 68.868 -0.004 0.000 1.018 149 T HN 0.201 nan 8.240 nan 0.000 0.493 150 I N 5.263 125.820 120.570 -0.022 0.000 2.436 150 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 150 I C 1.101 177.240 176.117 0.035 0.000 1.083 150 I CA -0.347 60.947 61.300 -0.009 0.000 1.372 150 I CB -0.069 37.871 38.000 -0.100 0.000 1.408 150 I HN 0.702 nan 8.210 nan 0.000 0.516 151 N N 6.518 125.264 118.700 0.077 0.000 2.357 151 N HA -0.104 4.636 4.740 -0.000 0.000 0.257 151 N C 0.949 176.551 175.510 0.153 0.000 1.250 151 N CA 0.366 53.477 53.050 0.102 0.000 0.862 151 N CB 0.904 39.456 38.487 0.109 0.000 1.066 151 N HN 0.380 nan 8.380 nan 0.000 0.468 152 K N 2.529 123.013 120.400 0.140 0.000 2.116 152 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 152 K C 1.574 178.279 176.600 0.175 0.000 1.052 152 K CA 1.002 57.403 56.287 0.190 0.000 0.952 152 K CB -0.482 32.099 32.500 0.136 0.000 0.729 152 K HN 0.584 nan 8.250 nan 0.000 0.446 153 T N 1.522 116.148 114.554 0.121 0.000 2.720 153 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 153 T C 1.887 176.668 174.700 0.134 0.000 1.037 153 T CA 1.659 63.817 62.100 0.095 0.000 1.144 153 T CB -0.201 68.705 68.868 0.064 0.000 0.864 153 T HN 0.313 nan 8.240 nan 0.000 0.444 154 A N 1.222 124.155 122.820 0.188 0.000 1.877 154 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 154 A C 2.022 179.833 177.584 0.379 0.000 1.186 154 A CA 1.503 53.719 52.037 0.298 0.000 0.620 154 A CB -0.995 18.190 19.000 0.309 0.000 0.822 154 A HN 0.479 nan 8.150 nan 0.000 0.443 155 F N 1.171 121.208 119.950 0.146 0.000 2.171 155 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 155 F C 2.076 177.931 175.800 0.091 0.000 1.090 155 F CA 1.966 60.021 58.000 0.092 0.000 1.293 155 F CB -0.177 38.855 39.000 0.053 0.000 1.013 155 F HN 0.265 nan 8.300 nan 0.000 0.486 156 E N 0.228 120.365 120.200 -0.106 0.000 2.208 156 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 156 E C 2.043 178.582 176.600 -0.102 0.000 0.988 156 E CA 0.530 56.796 56.400 -0.224 0.000 0.828 156 E CB -0.186 29.453 29.700 -0.102 0.000 0.763 156 E HN 0.417 nan 8.360 nan 0.000 0.478 157 K N 0.708 121.133 120.400 0.041 0.000 2.155 157 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 157 K C 2.058 178.770 176.600 0.186 0.000 1.052 157 K CA 0.839 57.194 56.287 0.114 0.000 0.948 157 K CB -0.265 32.338 32.500 0.171 0.000 0.728 157 K HN 0.042 nan 8.250 nan 0.000 0.448 158 A N 2.286 125.222 122.820 0.193 0.000 1.877 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 158 A C 2.152 179.763 177.584 0.045 0.000 1.186 158 A CA 1.463 53.530 52.037 0.049 0.000 0.620 158 A CB -0.270 18.683 19.000 -0.077 0.000 0.822 158 A HN 0.187 nan 8.150 nan 0.000 0.443 159 K N -0.390 119.934 120.400 -0.126 0.000 2.002 159 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 159 K C 2.386 178.935 176.600 -0.085 0.000 1.048 159 K CA 1.240 57.429 56.287 -0.162 0.000 0.930 159 K CB -0.470 31.800 32.500 -0.385 0.000 0.714 159 K HN 0.432 nan 8.250 nan 0.000 0.438 160 A N 2.004 124.767 122.820 -0.096 0.000 1.917 160 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 160 A C 2.114 179.637 177.584 -0.102 0.000 1.182 160 A CA 1.937 53.927 52.037 -0.079 0.000 0.633 160 A CB -0.437 18.524 19.000 -0.064 0.000 0.819 160 A HN 0.287 nan 8.150 nan 0.000 0.448 161 K N -2.433 117.882 120.400 -0.143 0.000 2.148 161 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 161 K C 1.065 177.370 176.600 -0.491 0.000 1.050 161 K CA 1.573 57.647 56.287 -0.355 0.000 0.942 161 K CB -0.120 32.079 32.500 -0.501 0.000 0.724 161 K HN 0.450 nan 8.250 nan 0.000 0.446 162 F N -0.157 119.745 119.950 -0.079 0.000 2.699 162 F HA 0.180 4.707 4.527 -0.000 0.000 0.295 162 F C 0.236 175.965 175.800 -0.119 0.000 1.052 162 F CA -0.770 57.167 58.000 -0.105 0.000 1.239 162 F CB -0.071 38.862 39.000 -0.112 0.000 1.018 162 F HN -0.121 nan 8.300 nan 0.000 0.627 163 L N 2.161 123.436 121.223 0.086 0.000 2.578 163 L HA 0.005 4.345 4.340 -0.000 0.000 0.279 163 L C 0.954 177.809 176.870 -0.024 0.000 1.227 163 L CA 0.093 54.939 54.840 0.010 0.000 0.900 163 L CB -0.558 41.491 42.059 -0.016 0.000 1.144 163 L HN 0.438 nan 8.230 nan 0.000 0.496 164 N N 1.328 119.991 118.700 -0.062 0.000 2.714 164 N HA -0.227 4.512 4.740 -0.000 0.000 0.250 164 N C -0.931 174.508 175.510 -0.118 0.000 1.117 164 N CA 1.328 54.356 53.050 -0.037 0.000 0.719 164 N CB -0.463 38.074 38.487 0.084 0.000 1.081 164 N HN 0.674 nan 8.380 nan 0.000 0.557 165 K N -0.323 119.928 120.400 -0.247 0.000 2.306 165 K HA 0.419 4.739 4.320 -0.000 0.000 0.236 165 K C -0.500 175.944 176.600 -0.260 0.000 1.013 165 K CA -0.757 55.440 56.287 -0.151 0.000 0.857 165 K CB 1.012 33.487 32.500 -0.041 0.000 1.214 165 K HN -0.030 nan 8.250 nan 0.000 0.449 166 D N 1.071 121.426 120.400 -0.075 0.000 2.229 166 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 166 D C -0.404 175.803 176.300 -0.155 0.000 1.027 166 D CA -0.253 53.704 54.000 -0.071 0.000 0.923 166 D CB 1.502 42.307 40.800 0.007 0.000 1.174 166 D HN 0.283 nan 8.370 nan 0.000 0.443 167 R N 1.504 121.804 120.500 -0.334 0.000 2.621 167 R HA 0.536 4.876 4.340 -0.000 0.000 0.284 167 R C -1.789 174.148 176.300 -0.606 0.000 0.998 167 R CA -0.828 55.006 56.100 -0.443 0.000 0.895 167 R CB 1.228 31.210 30.300 -0.531 0.000 1.195 167 R HN 0.317 nan 8.270 nan 0.000 0.450 168 L N 2.784 123.726 121.223 -0.469 0.000 2.322 168 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 168 L C -1.189 175.356 176.870 -0.542 0.000 1.014 168 L CA -0.222 54.298 54.840 -0.534 0.000 0.815 168 L CB 1.668 43.381 42.059 -0.578 0.000 1.247 168 L HN 0.698 nan 8.230 nan 0.000 0.421 169 E N 3.145 123.076 120.200 -0.449 0.000 2.165 169 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 169 E C -0.731 175.697 176.600 -0.288 0.000 0.889 169 E CA -0.156 56.087 56.400 -0.262 0.000 0.756 169 E CB 0.878 30.581 29.700 0.004 0.000 1.131 169 E HN 0.565 nan 8.360 nan 0.000 0.411 170 Y N 2.184 122.437 120.300 -0.077 0.000 2.420 170 Y HA 0.262 4.812 4.550 -0.000 0.000 0.292 170 Y C 1.495 177.332 175.900 -0.104 0.000 1.119 170 Y CA 0.938 58.996 58.100 -0.070 0.000 1.229 170 Y CB -0.012 38.434 38.460 -0.023 0.000 1.026 170 Y HN 0.569 nan 8.280 nan 0.000 0.554 171 G N -1.422 107.432 108.800 0.090 0.000 2.563 171 G HA2 0.210 4.170 3.960 -0.000 0.000 0.283 171 G HA3 0.210 4.170 3.960 -0.000 0.000 0.283 171 G C -1.151 173.678 174.900 -0.119 0.000 1.309 171 G CA -0.555 44.548 45.100 0.004 0.000 1.022 171 G HN 0.091 nan 8.290 nan 0.000 0.501 172 Y N -1.113 119.256 120.300 0.116 0.000 2.326 172 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 172 Y C 0.821 176.766 175.900 0.076 0.000 1.240 172 Y CA 0.123 58.255 58.100 0.054 0.000 1.365 172 Y CB 0.910 39.366 38.460 -0.007 0.000 1.289 172 Y HN 0.097 nan 8.280 nan 0.000 0.548 173 I N 2.059 122.720 120.570 0.152 0.000 2.355 173 I HA 0.200 4.369 4.170 -0.000 0.000 0.288 173 I C -0.296 175.838 176.117 0.029 0.000 0.999 173 I CA -0.473 60.845 61.300 0.030 0.000 1.163 173 I CB 1.383 39.297 38.000 -0.145 0.000 1.316 173 I HN 0.479 nan 8.210 nan 0.000 0.454 174 S N 5.058 120.781 115.700 0.039 0.000 2.508 174 S HA 0.718 5.188 4.470 -0.000 0.000 0.284 174 S C -0.132 174.422 174.600 -0.077 0.000 1.192 174 S CA -0.268 57.952 58.200 0.032 0.000 1.070 174 S CB 0.859 64.102 63.200 0.073 0.000 1.004 174 S HN 0.756 nan 8.310 nan 0.000 0.493 175 T N 1.308 115.839 114.554 -0.038 0.000 2.838 175 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 175 T C -0.610 174.125 174.700 0.059 0.000 1.113 175 T CA -0.761 61.319 62.100 -0.034 0.000 1.008 175 T CB 1.389 70.248 68.868 -0.015 0.000 1.259 175 T HN 0.489 nan 8.240 nan 0.000 0.520 176 S N 0.021 115.804 115.700 0.138 0.000 2.607 176 S HA 0.530 5.000 4.470 -0.000 0.000 0.303 176 S C 1.054 175.852 174.600 0.330 0.000 1.086 176 S CA -0.947 57.391 58.200 0.230 0.000 0.995 176 S CB 1.390 64.742 63.200 0.254 0.000 1.084 176 S HN 0.678 nan 8.310 nan 0.000 0.507 177 L N 0.754 122.157 121.223 0.300 0.000 2.478 177 L HA 0.192 4.532 4.340 -0.000 0.000 0.223 177 L C 0.243 177.323 176.870 0.351 0.000 1.140 177 L CA 1.027 56.070 54.840 0.340 0.000 0.842 177 L CB -0.152 42.033 42.059 0.210 0.000 0.953 177 L HN 0.444 nan 8.230 nan 0.000 0.452 178 M N -2.035 117.669 119.600 0.174 0.000 2.664 178 M HA 0.156 4.635 4.480 -0.000 0.000 0.279 178 M C -0.546 175.527 176.300 -0.378 0.000 1.275 178 M CA -0.470 54.708 55.300 -0.204 0.000 0.829 178 M CB 2.194 34.727 32.600 -0.111 0.000 1.727 178 M HN -0.191 nan 8.290 nan 0.000 0.459 179 N N 1.704 119.922 118.700 -0.802 0.000 2.671 179 N HA 0.285 5.025 4.740 -0.000 0.000 0.274 179 N C -1.170 174.251 175.510 -0.148 0.000 1.188 179 N CA -0.421 52.363 53.050 -0.444 0.000 1.065 179 N CB 0.324 38.506 38.487 -0.508 0.000 1.415 179 N HN 0.387 nan 8.380 nan 0.000 0.511 180 V N 1.095 121.008 119.914 -0.001 0.000 2.427 180 V HA 0.271 4.390 4.120 -0.000 0.000 0.286 180 V C 1.354 177.458 176.094 0.016 0.000 1.034 180 V CA -0.690 61.623 62.300 0.023 0.000 0.893 180 V CB 1.480 33.352 31.823 0.081 0.000 0.982 180 V HN 0.435 nan 8.190 nan 0.000 0.452 181 S N 2.832 118.508 115.700 -0.039 0.000 2.441 181 S HA -0.365 4.105 4.470 -0.000 0.000 0.249 181 S C 1.659 176.168 174.600 -0.151 0.000 1.097 181 S CA 2.547 60.704 58.200 -0.071 0.000 1.080 181 S CB -0.581 62.577 63.200 -0.070 0.000 0.914 181 S HN 0.942 nan 8.310 nan 0.000 0.464 182 Q N -0.863 118.756 119.800 -0.301 0.000 2.439 182 Q HA -0.033 4.306 4.340 -0.000 0.000 0.211 182 Q C 0.557 176.122 176.000 -0.724 0.000 0.978 182 Q CA 1.003 56.441 55.803 -0.608 0.000 0.897 182 Q CB -0.071 28.063 28.738 -1.007 0.000 0.956 182 Q HN 0.685 nan 8.270 nan 0.000 0.483 183 F N -3.266 116.685 119.950 0.001 0.000 2.915 183 F HA 0.361 4.888 4.527 -0.000 0.000 0.347 183 F C 1.229 177.025 175.800 -0.007 0.000 1.104 183 F CA -0.135 57.867 58.000 0.003 0.000 1.126 183 F CB 0.123 39.135 39.000 0.020 0.000 1.145 183 F HN -0.100 nan 8.300 nan 0.000 0.541 184 A N 0.060 122.939 122.820 0.098 0.000 2.132 184 A HA 0.391 4.711 4.320 -0.000 0.000 0.213 184 A C 2.027 179.625 177.584 0.023 0.000 1.154 184 A CA 1.020 53.087 52.037 0.051 0.000 0.753 184 A CB -0.776 18.229 19.000 0.008 0.000 0.826 184 A HN 0.239 nan 8.150 nan 0.000 0.469 185 G N -0.029 108.780 108.800 0.014 0.000 3.678 185 G HA2 0.413 4.373 3.960 -0.000 0.000 0.287 185 G HA3 0.413 4.373 3.960 -0.000 0.000 0.287 185 G C 0.329 175.237 174.900 0.013 0.000 1.280 185 G CA -0.432 44.670 45.100 0.004 0.000 1.118 185 G HN 0.334 nan 8.290 nan 0.000 0.563 186 R N -0.714 119.801 120.500 0.024 0.000 2.892 186 R HA 0.363 4.702 4.340 -0.000 0.000 0.265 186 R C -1.824 174.481 176.300 0.009 0.000 1.025 186 R CA -1.800 54.316 56.100 0.028 0.000 0.982 186 R CB 1.972 32.303 30.300 0.052 0.000 1.185 186 R HN -0.117 nan 8.270 nan 0.000 0.484 187 P HA 0.013 nan 4.420 nan 0.000 0.220 187 P C -0.140 177.145 177.300 -0.026 0.000 1.152 187 P CA 1.076 64.173 63.100 -0.006 0.000 0.812 187 P CB 0.382 32.090 31.700 0.013 0.000 0.792 188 I N -0.191 120.361 120.570 -0.030 0.000 2.378 188 I HA 0.298 4.467 4.170 -0.000 0.000 0.291 188 I C -0.135 175.929 176.117 -0.088 0.000 0.992 188 I CA -0.651 60.612 61.300 -0.063 0.000 1.154 188 I CB 1.802 39.764 38.000 -0.062 0.000 1.315 188 I HN -0.277 nan 8.210 nan 0.000 0.448 189 I N 5.234 125.752 120.570 -0.087 0.000 2.436 189 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 189 I C -0.387 175.642 176.117 -0.148 0.000 1.010 189 I CA -0.168 61.087 61.300 -0.075 0.000 1.098 189 I CB 2.084 40.084 38.000 -0.001 0.000 1.266 189 I HN 0.481 nan 8.210 nan 0.000 0.434 190 T N 5.809 120.219 114.554 -0.241 0.000 2.797 190 T HA 0.411 4.760 4.350 -0.000 0.000 0.279 190 T C -0.423 173.935 174.700 -0.571 0.000 0.991 190 T CA -0.814 60.998 62.100 -0.481 0.000 0.979 190 T CB 1.078 69.517 68.868 -0.714 0.000 0.943 190 T HN 0.365 nan 8.240 nan 0.000 0.444 191 K N 2.648 122.678 120.400 -0.616 0.000 2.293 191 K HA 0.446 4.766 4.320 -0.000 0.000 0.267 191 K C -1.092 175.085 176.600 -0.705 0.000 1.010 191 K CA -0.466 55.428 56.287 -0.656 0.000 0.875 191 K CB 0.893 33.125 32.500 -0.448 0.000 1.106 191 K HN 0.410 nan 8.250 nan 0.000 0.450 192 F N 2.381 122.053 119.950 -0.463 0.000 2.405 192 F HA 0.256 4.782 4.527 -0.000 0.000 0.355 192 F C 0.514 176.127 175.800 -0.311 0.000 1.121 192 F CA -0.742 57.052 58.000 -0.344 0.000 1.112 192 F CB 1.134 39.959 39.000 -0.292 0.000 1.126 192 F HN 0.159 nan 8.300 nan 0.000 0.481 193 K N 3.531 123.838 120.400 -0.156 0.000 2.273 193 K HA 0.438 4.758 4.320 -0.000 0.000 0.287 193 K C -1.014 175.585 176.600 -0.001 0.000 1.089 193 K CA -0.316 55.769 56.287 -0.336 0.000 0.909 193 K CB 0.909 32.914 32.500 -0.825 0.000 1.123 193 K HN 0.323 nan 8.250 nan 0.000 0.473 194 V N 2.979 123.013 119.914 0.201 0.000 2.357 194 V HA 0.338 4.458 4.120 -0.000 0.000 0.284 194 V C 0.171 176.453 176.094 0.313 0.000 1.018 194 V CA -1.053 61.382 62.300 0.225 0.000 0.841 194 V CB 1.238 33.153 31.823 0.153 0.000 0.991 194 V HN 0.823 nan 8.190 nan 0.000 0.437 195 A N 4.470 127.456 122.820 0.277 0.000 2.371 195 A HA 0.402 4.722 4.320 -0.000 0.000 0.257 195 A C 0.515 178.162 177.584 0.105 0.000 1.089 195 A CA -0.343 51.801 52.037 0.178 0.000 0.794 195 A CB 0.206 19.302 19.000 0.160 0.000 1.029 195 A HN 0.860 nan 8.150 nan 0.000 0.488 196 K N 0.752 121.178 120.400 0.042 0.000 2.510 196 K HA 0.006 4.326 4.320 -0.000 0.000 0.272 196 K C 1.245 177.884 176.600 0.065 0.000 1.025 196 K CA 1.544 57.864 56.287 0.054 0.000 1.134 196 K CB -0.418 32.088 32.500 0.009 0.000 0.827 196 K HN 1.819 nan 8.250 nan 0.000 0.485 197 G N 2.416 111.265 108.800 0.082 0.000 2.205 197 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 197 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 197 G C 0.060 175.008 174.900 0.081 0.000 0.980 197 G CA 0.383 45.527 45.100 0.074 0.000 0.632 197 G HN 0.664 nan 8.290 nan 0.000 0.533 198 S N 0.531 116.289 115.700 0.098 0.000 2.584 198 S HA 0.391 4.861 4.470 -0.000 0.000 0.270 198 S C 0.612 175.277 174.600 0.108 0.000 1.346 198 S CA -0.081 58.175 58.200 0.092 0.000 1.018 198 S CB 0.950 64.211 63.200 0.102 0.000 0.899 198 S HN 0.452 nan 8.310 nan 0.000 0.542 199 K N 1.558 122.007 120.400 0.081 0.000 2.379 199 K HA 0.480 4.800 4.320 -0.000 0.000 0.284 199 K C -0.388 176.318 176.600 0.176 0.000 1.044 199 K CA 0.035 56.396 56.287 0.125 0.000 0.974 199 K CB 0.493 32.993 32.500 0.001 0.000 0.962 199 K HN 0.673 nan 8.250 nan 0.000 0.474 200 A N 2.091 125.106 122.820 0.324 0.000 2.562 200 A HA 0.501 4.821 4.320 -0.000 0.000 0.305 200 A C -0.822 176.942 177.584 0.299 0.000 1.059 200 A CA -0.631 51.611 52.037 0.342 0.000 0.835 200 A CB 1.078 20.237 19.000 0.265 0.000 1.299 200 A HN 0.713 nan 8.150 nan 0.000 0.392 201 G N 0.278 109.235 108.800 0.262 0.000 2.495 201 G HA2 0.564 4.524 3.960 -0.000 0.000 0.318 201 G HA3 0.564 4.524 3.960 -0.000 0.000 0.318 201 G C -1.226 173.867 174.900 0.321 0.000 1.257 201 G CA -0.563 44.623 45.100 0.143 0.000 0.962 201 G HN 1.179 nan 8.290 nan 0.000 0.483 202 Y N 3.810 124.332 120.300 0.370 0.000 2.477 202 Y HA 0.411 4.961 4.550 -0.000 0.000 0.349 202 Y C 1.228 177.278 175.900 0.251 0.000 0.977 202 Y CA -1.011 57.266 58.100 0.294 0.000 1.214 202 Y CB 0.830 39.447 38.460 0.262 0.000 1.124 202 Y HN 0.490 nan 8.280 nan 0.000 0.521 203 I N 1.002 121.456 120.570 -0.194 0.000 3.976 203 I HA 0.165 4.334 4.170 -0.000 0.000 0.337 203 I C 0.769 176.703 176.117 -0.306 0.000 1.359 203 I CA -0.025 61.191 61.300 -0.140 0.000 1.098 203 I CB 0.266 38.242 38.000 -0.040 0.000 1.027 203 I HN 0.421 nan 8.210 nan 0.000 0.394 204 D N 3.474 123.501 120.400 -0.622 0.000 2.123 204 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 204 D C -0.443 175.666 176.300 -0.319 0.000 0.992 204 D CA 1.654 55.396 54.000 -0.431 0.000 0.833 204 D CB -1.253 39.281 40.800 -0.442 0.000 0.954 204 D HN 0.396 nan 8.370 nan 0.000 0.455 205 P HA -0.001 nan 4.420 nan 0.000 0.226 205 P C 1.568 178.656 177.300 -0.355 0.000 1.153 205 P CA 0.645 63.470 63.100 -0.459 0.000 0.777 205 P CB -0.004 31.120 31.700 -0.961 0.000 0.794 206 I N -2.389 118.025 120.570 -0.260 0.000 2.429 206 I HA -0.009 4.161 4.170 -0.000 0.000 0.247 206 I C 1.071 177.143 176.117 -0.074 0.000 1.099 206 I CA 0.776 62.026 61.300 -0.083 0.000 1.422 206 I CB -0.076 37.938 38.000 0.024 0.000 1.112 206 I HN -0.117 nan 8.210 nan 0.000 0.430 207 S N -0.237 115.405 115.700 -0.096 0.000 2.571 207 S HA 0.635 5.105 4.470 -0.000 0.000 0.284 207 S C 0.325 174.826 174.600 -0.166 0.000 1.128 207 S CA -0.412 57.731 58.200 -0.094 0.000 0.970 207 S CB 1.832 65.045 63.200 0.022 0.000 1.039 207 S HN 0.192 nan 8.310 nan 0.000 0.485 208 A N 3.777 126.410 122.820 -0.312 0.000 2.169 208 A HA 0.271 4.591 4.320 -0.000 0.000 0.212 208 A C 1.011 178.400 177.584 -0.324 0.000 1.153 208 A CA 0.465 52.296 52.037 -0.342 0.000 0.756 208 A CB -0.621 18.133 19.000 -0.410 0.000 0.813 208 A HN 0.836 nan 8.150 nan 0.000 0.471 209 F N 0.409 120.343 119.950 -0.027 0.000 2.661 209 F HA 0.249 4.776 4.527 -0.000 0.000 0.298 209 F C 1.711 177.507 175.800 -0.008 0.000 1.137 209 F CA -0.031 57.957 58.000 -0.019 0.000 1.454 209 F CB -0.103 38.883 39.000 -0.022 0.000 1.103 209 F HN 0.198 nan 8.300 nan 0.000 0.577 210 A N 1.035 123.923 122.820 0.114 0.000 2.507 210 A HA 0.386 4.706 4.320 -0.000 0.000 0.235 210 A C 1.023 178.658 177.584 0.086 0.000 1.070 210 A CA 0.301 52.384 52.037 0.076 0.000 0.768 210 A CB -0.405 18.586 19.000 -0.015 0.000 1.011 210 A HN 0.309 nan 8.150 nan 0.000 0.502 211 G N -0.358 108.524 108.800 0.135 0.000 2.621 211 G HA2 0.416 4.376 3.960 -0.000 0.000 0.271 211 G HA3 0.416 4.376 3.960 -0.000 0.000 0.271 211 G C 0.006 174.987 174.900 0.135 0.000 1.236 211 G CA -0.505 44.714 45.100 0.199 0.000 0.958 211 G HN 0.856 nan 8.290 nan 0.000 0.512 212 Q N -0.472 119.430 119.800 0.169 0.000 2.297 212 Q HA 0.209 4.549 4.340 -0.000 0.000 0.267 212 Q C 0.279 176.364 176.000 0.143 0.000 1.006 212 Q CA -0.026 55.843 55.803 0.111 0.000 0.896 212 Q CB 0.346 29.133 28.738 0.082 0.000 1.186 212 Q HN 0.441 nan 8.270 nan 0.000 0.392 213 L N 2.513 123.806 121.223 0.116 0.000 3.879 213 L HA -0.302 4.038 4.340 -0.000 0.000 0.481 213 L C 0.229 177.213 176.870 0.190 0.000 1.232 213 L CA 0.155 55.115 54.840 0.201 0.000 0.736 213 L CB -1.701 40.473 42.059 0.193 0.000 1.511 213 L HN 0.679 nan 8.230 nan 0.000 0.830 214 N N 1.763 120.494 118.700 0.053 0.000 2.444 214 N HA 0.392 5.132 4.740 -0.000 0.000 0.271 214 N C -0.315 175.258 175.510 0.106 0.000 1.069 214 N CA -0.554 52.541 53.050 0.074 0.000 0.965 214 N CB 0.676 39.184 38.487 0.035 0.000 1.092 214 N HN 0.174 nan 8.380 nan 0.000 0.476 215 M N 4.503 124.208 119.600 0.175 0.000 2.078 215 M HA 0.270 4.750 4.480 -0.000 0.000 0.320 215 M C -0.465 175.932 176.300 0.162 0.000 0.969 215 M CA -0.920 54.511 55.300 0.219 0.000 0.929 215 M CB 0.882 33.649 32.600 0.277 0.000 1.504 215 M HN 0.455 nan 8.290 nan 0.000 0.419 216 L N 4.721 126.046 121.223 0.170 0.000 2.350 216 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 216 L C -1.190 175.867 176.870 0.311 0.000 1.099 216 L CA 0.046 55.002 54.840 0.193 0.000 0.808 216 L CB 0.669 42.805 42.059 0.129 0.000 1.149 216 L HN 0.649 nan 8.230 nan 0.000 0.442 217 L N 5.547 126.902 121.223 0.221 0.000 2.341 217 L HA 0.637 4.976 4.340 -0.000 0.000 0.267 217 L C -2.226 174.578 176.870 -0.109 0.000 1.009 217 L CA -2.022 52.856 54.840 0.064 0.000 0.819 217 L CB 2.159 44.177 42.059 -0.069 0.000 1.323 217 L HN 0.520 nan 8.230 nan 0.000 0.425 218 P HA 0.167 nan 4.420 nan 0.000 0.274 218 P C -1.150 175.992 177.300 -0.263 0.000 1.237 218 P CA -0.560 62.138 63.100 -0.671 0.000 0.793 218 P CB 0.569 31.716 31.700 -0.921 0.000 0.977 219 R N 0.786 121.097 120.500 -0.315 0.000 2.652 219 R HA 0.163 4.503 4.340 -0.000 0.000 0.271 219 R C 0.150 176.377 176.300 -0.121 0.000 1.129 219 R CA -0.301 55.573 56.100 -0.377 0.000 1.200 219 R CB -0.614 29.219 30.300 -0.779 0.000 1.146 219 R HN 0.547 nan 8.270 nan 0.000 0.581 220 H N -1.491 117.476 119.070 -0.171 0.000 3.010 220 H HA -0.165 4.391 4.556 -0.000 0.000 0.272 220 H C -1.004 174.242 175.328 -0.136 0.000 1.151 220 H CA 1.044 57.016 56.048 -0.127 0.000 1.159 220 H CB -1.134 28.586 29.762 -0.070 0.000 1.295 220 H HN 0.623 nan 8.280 nan 0.000 0.344 221 S N 0.133 115.757 115.700 -0.127 0.000 2.565 221 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 221 S C 0.417 174.929 174.600 -0.147 0.000 1.326 221 S CA 0.120 58.263 58.200 -0.095 0.000 1.045 221 S CB 1.524 64.685 63.200 -0.064 0.000 0.918 221 S HN 0.374 nan 8.310 nan 0.000 0.505 222 T N 3.314 117.801 114.554 -0.111 0.000 2.807 222 T HA 0.580 4.930 4.350 -0.000 0.000 0.279 222 T C -1.104 173.592 174.700 -0.006 0.000 0.993 222 T CA -0.438 61.556 62.100 -0.177 0.000 0.970 222 T CB 0.458 69.227 68.868 -0.164 0.000 0.950 222 T HN 0.536 nan 8.240 nan 0.000 0.441 223 Y N 0.391 120.704 120.300 0.022 0.000 2.536 223 Y HA 0.769 5.319 4.550 -0.000 0.000 0.347 223 Y C -0.410 175.546 175.900 0.093 0.000 1.000 223 Y CA -1.544 56.611 58.100 0.092 0.000 1.051 223 Y CB 0.845 39.425 38.460 0.199 0.000 1.259 223 Y HN 0.659 nan 8.280 nan 0.000 0.468 224 H N 1.719 120.903 119.070 0.190 0.000 2.458 224 H HA 0.549 5.105 4.556 -0.000 0.000 0.330 224 H C -1.187 174.214 175.328 0.123 0.000 1.111 224 H CA -0.857 55.250 56.048 0.099 0.000 1.245 224 H CB 1.065 30.857 29.762 0.049 0.000 1.456 224 H HN 0.797 nan 8.280 nan 0.000 0.488 225 I N 5.523 125.871 120.570 -0.369 0.000 2.281 225 I HA 0.024 4.194 4.170 -0.000 0.000 0.293 225 I C 0.180 176.213 176.117 -0.140 0.000 1.085 225 I CA -0.180 61.018 61.300 -0.170 0.000 1.257 225 I CB 0.907 38.841 38.000 -0.110 0.000 1.430 225 I HN 0.748 nan 8.210 nan 0.000 0.489 226 D N 3.673 124.074 120.400 0.003 0.000 2.137 226 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 226 D C 0.310 176.621 176.300 0.020 0.000 0.970 226 D CA 1.167 55.209 54.000 0.069 0.000 0.837 226 D CB 0.184 41.016 40.800 0.052 0.000 0.981 226 D HN 0.501 nan 8.370 nan 0.000 0.475 227 D N -1.099 119.293 120.400 -0.012 0.000 2.859 227 D HA 0.376 5.016 4.640 -0.000 0.000 0.223 227 D C -1.406 174.898 176.300 0.006 0.000 1.218 227 D CA -0.477 53.524 54.000 0.001 0.000 0.850 227 D CB 1.776 42.573 40.800 -0.006 0.000 1.656 227 D HN -0.274 nan 8.370 nan 0.000 0.484 228 M N 3.419 123.052 119.600 0.054 0.000 2.106 228 M HA 0.425 4.905 4.480 -0.000 0.000 0.288 228 M C -0.796 175.661 176.300 0.262 0.000 0.941 228 M CA -0.725 54.654 55.300 0.131 0.000 0.934 228 M CB 2.078 34.769 32.600 0.151 0.000 1.551 228 M HN 0.350 nan 8.290 nan 0.000 0.437 229 R N 2.929 123.544 120.500 0.192 0.000 2.795 229 R HA 0.825 5.165 4.340 -0.000 0.000 0.275 229 R C -1.609 174.646 176.300 -0.074 0.000 0.981 229 R CA -0.936 55.259 56.100 0.158 0.000 0.917 229 R CB 1.582 31.922 30.300 0.066 0.000 1.202 229 R HN 0.619 nan 8.270 nan 0.000 0.469 230 L N 1.892 122.987 121.223 -0.213 0.000 2.452 230 L HA 0.189 4.528 4.340 -0.000 0.000 0.267 230 L C 0.625 177.402 176.870 -0.154 0.000 1.188 230 L CA -0.340 54.301 54.840 -0.331 0.000 0.821 230 L CB 1.119 43.002 42.059 -0.293 0.000 1.102 230 L HN 0.862 nan 8.230 nan 0.000 0.470 231 S N -0.340 115.273 115.700 -0.144 0.000 2.586 231 S HA 0.144 4.614 4.470 -0.000 0.000 0.274 231 S C 1.138 175.698 174.600 -0.067 0.000 1.281 231 S CA -0.312 57.837 58.200 -0.084 0.000 1.035 231 S CB 1.530 64.687 63.200 -0.072 0.000 0.962 231 S HN 0.701 nan 8.310 nan 0.000 0.512 232 S N 1.216 116.890 115.700 -0.043 0.000 2.409 232 S HA -0.257 4.213 4.470 -0.000 0.000 0.237 232 S C 1.136 175.717 174.600 -0.031 0.000 1.060 232 S CA 1.640 59.822 58.200 -0.031 0.000 1.052 232 S CB -0.938 62.249 63.200 -0.021 0.000 0.871 232 S HN 0.973 nan 8.310 nan 0.000 0.465 233 D N 1.211 121.590 120.400 -0.036 0.000 2.538 233 D HA 0.208 4.848 4.640 -0.000 0.000 0.234 233 D C 1.109 177.384 176.300 -0.042 0.000 1.191 233 D CA 0.294 54.275 54.000 -0.032 0.000 0.828 233 D CB -0.939 39.845 40.800 -0.027 0.000 0.981 233 D HN 0.466 nan 8.370 nan 0.000 0.490 234 G N 1.384 110.149 108.800 -0.057 0.000 2.468 234 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.311 234 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.311 234 G C 0.839 175.693 174.900 -0.077 0.000 0.942 234 G CA 0.865 45.919 45.100 -0.077 0.000 0.893 234 G HN 0.495 nan 8.290 nan 0.000 0.513 235 K N -1.249 119.108 120.400 -0.071 0.000 2.374 235 K HA 0.214 4.533 4.320 -0.000 0.000 0.202 235 K C 0.831 177.390 176.600 -0.067 0.000 1.040 235 K CA 0.149 56.403 56.287 -0.056 0.000 1.085 235 K CB 0.676 33.154 32.500 -0.035 0.000 0.873 235 K HN 0.497 nan 8.250 nan 0.000 0.539 236 Q N 0.485 120.224 119.800 -0.101 0.000 2.340 236 Q HA 0.400 4.740 4.340 -0.000 0.000 0.276 236 Q C -1.389 174.511 176.000 -0.166 0.000 1.048 236 Q CA -0.572 55.170 55.803 -0.102 0.000 0.832 236 Q CB 2.676 31.372 28.738 -0.069 0.000 1.373 236 Q HN 0.046 nan 8.270 nan 0.000 0.409 237 I N 2.873 123.352 120.570 -0.153 0.000 2.315 237 I HA 0.328 4.497 4.170 -0.000 0.000 0.291 237 I C -0.498 175.559 176.117 -0.100 0.000 1.006 237 I CA -0.271 60.925 61.300 -0.174 0.000 1.265 237 I CB 0.869 38.806 38.000 -0.104 0.000 1.387 237 I HN 0.402 nan 8.210 nan 0.000 0.475 238 I N 7.671 128.188 120.570 -0.088 0.000 2.312 238 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 238 I C -0.266 175.811 176.117 -0.067 0.000 1.008 238 I CA -0.201 61.057 61.300 -0.070 0.000 1.226 238 I CB 0.899 38.867 38.000 -0.054 0.000 1.371 238 I HN 0.405 nan 8.210 nan 0.000 0.468 239 I N 5.705 126.206 120.570 -0.114 0.000 2.354 239 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 239 I C -0.043 175.944 176.117 -0.217 0.000 0.989 239 I CA -0.190 61.028 61.300 -0.136 0.000 1.188 239 I CB 1.792 39.696 38.000 -0.160 0.000 1.342 239 I HN 0.446 nan 8.210 nan 0.000 0.457 240 T N 5.845 120.293 114.554 -0.178 0.000 2.771 240 T HA 0.719 5.069 4.350 -0.000 0.000 0.281 240 T C -0.344 174.223 174.700 -0.222 0.000 0.982 240 T CA -0.466 61.499 62.100 -0.225 0.000 0.978 240 T CB 1.335 70.113 68.868 -0.149 0.000 0.930 240 T HN 0.673 nan 8.240 nan 0.000 0.447 241 A N 2.743 125.373 122.820 -0.317 0.000 2.454 241 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 241 A C -0.300 177.224 177.584 -0.100 0.000 1.079 241 A CA -0.815 51.103 52.037 -0.198 0.000 0.731 241 A CB 1.549 20.344 19.000 -0.341 0.000 1.299 241 A HN 0.629 nan 8.150 nan 0.000 0.413 242 T N 2.100 116.692 114.554 0.063 0.000 2.786 242 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 242 T C -0.268 174.542 174.700 0.182 0.000 0.992 242 T CA -0.154 61.986 62.100 0.066 0.000 0.954 242 T CB 0.746 69.644 68.868 0.050 0.000 0.934 242 T HN 0.621 nan 8.240 nan 0.000 0.440 243 M N 4.740 124.439 119.600 0.166 0.000 2.185 243 M HA 0.557 5.037 4.480 -0.000 0.000 0.357 243 M C -0.733 175.642 176.300 0.125 0.000 1.260 243 M CA 0.017 55.420 55.300 0.173 0.000 1.124 243 M CB 0.032 32.693 32.600 0.102 0.000 1.600 243 M HN 0.598 nan 8.290 nan 0.000 0.467 244 M N 0.000 119.666 119.600 0.110 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.343 55.300 0.071 0.000 0.988 244 M CB 0.000 32.636 32.600 0.061 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411