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 3k7e_1_A DATA FIRST_RESID 33 DATA SEQUENCE PAEKYKMDHR RRGIALIFNH ERFFWHLTLP ERRGTCADRD NLTRRFSDLG DATA SEQUENCE FEVKCFNDLK AEELLLKIHE VSTVSHADAD CFVCVFLSHG EGNHIYAYDA DATA SEQUENCE KIEIQTLTGL FKGDKCHSLV GKPKIFIIQA CXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXTLPA GADFLMCYSV AEGYYSHRET VNGSWYIQDL DATA SEQUENCE CEMLGKYGSS LEFTELLTLV NRKVSQRXXX XXXXXXXIGK KQVPCFASML DATA SEQUENCE TKKLHFFPK 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.305 177.300 0.008 0.000 1.155 33 P CA 0.000 63.102 63.100 0.003 0.000 0.800 33 P CB 0.000 31.704 31.700 0.007 0.000 0.726 34 A N 0.675 123.501 122.820 0.010 0.000 2.460 34 A HA 0.341 4.661 4.320 -0.000 0.000 0.258 34 A C 0.628 178.223 177.584 0.018 0.000 1.300 34 A CA 0.020 52.072 52.037 0.024 0.000 0.913 34 A CB -0.245 18.771 19.000 0.027 0.000 1.031 34 A HN 0.338 nan 8.150 nan 0.000 0.512 35 E N 1.388 121.583 120.200 -0.008 0.000 2.413 35 E HA 0.194 4.543 4.350 -0.000 0.000 0.263 35 E C -0.265 176.307 176.600 -0.048 0.000 1.015 35 E CA 0.499 56.881 56.400 -0.031 0.000 0.916 35 E CB 0.350 30.015 29.700 -0.058 0.000 0.947 35 E HN 0.372 nan 8.360 nan 0.000 0.440 36 K N 2.994 123.376 120.400 -0.030 0.000 2.328 36 K HA 0.253 4.573 4.320 -0.000 0.000 0.246 36 K C -1.125 175.441 176.600 -0.057 0.000 0.955 36 K CA -0.963 55.318 56.287 -0.010 0.000 0.817 36 K CB 1.055 33.632 32.500 0.127 0.000 1.208 36 K HN 0.408 nan 8.250 nan 0.000 0.432 37 Y N 1.371 121.689 120.300 0.030 0.000 2.578 37 Y HA 0.026 4.576 4.550 -0.000 0.000 0.339 37 Y C 1.108 177.038 175.900 0.050 0.000 1.231 37 Y CA 0.380 58.494 58.100 0.023 0.000 1.461 37 Y CB 0.181 38.628 38.460 -0.023 0.000 1.323 37 Y HN 0.518 nan 8.280 nan 0.000 0.590 38 K N 4.235 124.780 120.400 0.242 0.000 2.273 38 K HA 0.301 4.621 4.320 -0.000 0.000 0.287 38 K C 0.150 176.907 176.600 0.262 0.000 1.089 38 K CA -0.476 55.934 56.287 0.204 0.000 0.909 38 K CB -0.084 32.520 32.500 0.173 0.000 1.123 38 K HN 0.698 nan 8.250 nan 0.000 0.473 39 M N 1.795 121.519 119.600 0.207 0.000 2.431 39 M HA 0.032 4.512 4.480 -0.000 0.000 0.237 39 M C -0.065 176.372 176.300 0.228 0.000 1.130 39 M CA 0.067 55.483 55.300 0.194 0.000 1.002 39 M CB -0.208 32.466 32.600 0.123 0.000 1.524 39 M HN 0.824 nan 8.290 nan 0.000 0.482 40 D N -0.027 120.495 120.400 0.204 0.000 2.845 40 D HA 0.177 4.816 4.640 -0.000 0.000 0.235 40 D C -0.257 176.056 176.300 0.022 0.000 1.158 40 D CA 0.009 54.066 54.000 0.095 0.000 0.990 40 D CB -0.492 40.320 40.800 0.020 0.000 1.094 40 D HN 0.185 nan 8.370 nan 0.000 0.486 41 H N -0.602 118.481 119.070 0.021 0.000 2.676 41 H HA 0.412 4.968 4.556 -0.000 0.000 0.352 41 H C 1.276 176.606 175.328 0.004 0.000 1.193 41 H CA -0.982 55.075 56.048 0.016 0.000 1.243 41 H CB 1.538 31.312 29.762 0.020 0.000 1.751 41 H HN 0.020 nan 8.280 nan 0.000 0.567 42 R N 0.348 120.921 120.500 0.122 0.000 2.083 42 R HA -0.006 4.334 4.340 -0.000 0.000 0.237 42 R C -0.236 176.092 176.300 0.047 0.000 1.137 42 R CA 1.496 57.632 56.100 0.060 0.000 0.951 42 R CB 0.245 30.573 30.300 0.046 0.000 0.851 42 R HN 0.482 nan 8.270 nan 0.000 0.434 43 R N -0.490 120.043 120.500 0.055 0.000 2.637 43 R HA 0.222 4.562 4.340 -0.000 0.000 0.291 43 R C 0.447 176.725 176.300 -0.037 0.000 0.963 43 R CA -0.681 55.421 56.100 0.002 0.000 0.901 43 R CB 1.532 31.835 30.300 0.004 0.000 1.160 43 R HN 0.076 nan 8.270 nan 0.000 0.457 44 R N 1.114 121.532 120.500 -0.137 0.000 2.070 44 R HA -0.015 4.324 4.340 -0.000 0.000 0.233 44 R C 0.470 176.609 176.300 -0.268 0.000 1.137 44 R CA 1.949 57.876 56.100 -0.287 0.000 0.945 44 R CB 0.005 29.939 30.300 -0.611 0.000 0.845 44 R HN 0.853 nan 8.270 nan 0.000 0.430 45 G N -1.471 107.214 108.800 -0.192 0.000 2.362 45 G HA2 0.090 4.050 3.960 -0.000 0.000 0.288 45 G HA3 0.090 4.050 3.960 -0.000 0.000 0.288 45 G C -1.389 173.611 174.900 0.166 0.000 1.305 45 G CA -0.559 44.560 45.100 0.031 0.000 0.910 45 G HN 0.105 nan 8.290 nan 0.000 0.518 46 I N 1.561 122.271 120.570 0.233 0.000 2.325 46 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 46 I C 0.848 176.873 176.117 -0.152 0.000 1.019 46 I CA -0.467 60.917 61.300 0.140 0.000 1.302 46 I CB 1.559 39.711 38.000 0.254 0.000 1.401 46 I HN 0.759 nan 8.210 nan 0.000 0.485 47 A N 7.779 130.455 122.820 -0.239 0.000 2.260 47 A HA 0.528 4.848 4.320 -0.000 0.000 0.312 47 A C -0.715 176.514 177.584 -0.592 0.000 1.321 47 A CA -0.414 51.152 52.037 -0.786 0.000 0.928 47 A CB 0.429 18.820 19.000 -1.014 0.000 1.158 47 A HN 0.586 nan 8.150 nan 0.000 0.542 48 L N 4.553 125.359 121.223 -0.695 0.000 2.282 48 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 48 L C -0.680 175.914 176.870 -0.460 0.000 1.033 48 L CA -0.231 54.349 54.840 -0.433 0.000 0.807 48 L CB 0.689 42.610 42.059 -0.229 0.000 1.209 48 L HN 0.569 nan 8.230 nan 0.000 0.423 49 I N 6.184 126.498 120.570 -0.426 0.000 2.359 49 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 49 I C -0.949 174.905 176.117 -0.439 0.000 1.018 49 I CA -0.439 60.640 61.300 -0.368 0.000 1.173 49 I CB 0.881 38.698 38.000 -0.305 0.000 1.326 49 I HN 0.552 nan 8.210 nan 0.000 0.462 50 F N 6.751 126.428 119.950 -0.454 0.000 2.410 50 F HA 0.370 4.897 4.527 -0.000 0.000 0.349 50 F C 0.057 175.609 175.800 -0.413 0.000 1.117 50 F CA -0.346 57.383 58.000 -0.452 0.000 1.104 50 F CB 0.859 39.743 39.000 -0.193 0.000 1.122 50 F HN 0.378 nan 8.300 nan 0.000 0.483 51 N N 4.065 122.244 118.700 -0.869 0.000 2.444 51 N HA 0.098 4.838 4.740 -0.000 0.000 0.262 51 N C -1.177 173.932 175.510 -0.669 0.000 0.974 51 N CA -0.467 52.211 53.050 -0.620 0.000 0.933 51 N CB 0.374 38.611 38.487 -0.417 0.000 1.137 51 N HN 0.639 nan 8.380 nan 0.000 0.498 52 H N 3.474 122.214 119.070 -0.550 0.000 2.911 52 H HA 0.113 4.669 4.556 -0.000 0.000 0.273 52 H C -0.172 175.138 175.328 -0.031 0.000 1.157 52 H CA 0.004 55.903 56.048 -0.247 0.000 1.402 52 H CB 0.702 30.318 29.762 -0.243 0.000 1.463 52 H HN 0.691 nan 8.280 nan 0.000 0.475 53 E N 4.327 124.397 120.200 -0.217 0.000 2.367 53 E HA -0.009 4.341 4.350 -0.000 0.000 0.204 53 E C 0.715 177.204 176.600 -0.185 0.000 0.840 53 E CA -0.018 56.306 56.400 -0.127 0.000 1.051 53 E CB 0.634 30.271 29.700 -0.106 0.000 1.051 53 E HN 0.699 nan 8.360 nan 0.000 0.509 54 R N 0.518 120.838 120.500 -0.299 0.000 2.694 54 R HA 0.058 4.398 4.340 -0.000 0.000 0.268 54 R C -0.329 175.691 176.300 -0.466 0.000 1.061 54 R CA -0.024 55.781 56.100 -0.492 0.000 1.133 54 R CB 0.096 29.971 30.300 -0.708 0.000 1.020 54 R HN -0.121 nan 8.270 nan 0.000 0.475 55 F N -2.124 117.532 119.950 -0.489 0.000 2.794 55 F HA -0.215 4.312 4.527 -0.000 0.000 0.335 55 F C -0.421 174.866 175.800 -0.854 0.000 0.653 55 F CA 0.249 57.861 58.000 -0.645 0.000 1.266 55 F CB -2.360 36.665 39.000 0.042 0.000 1.666 55 F HN 0.581 nan 8.300 nan 0.000 0.314 56 F N 1.596 120.992 119.950 -0.924 0.000 2.385 56 F HA 0.549 5.076 4.527 -0.000 0.000 0.360 56 F C -0.072 175.232 175.800 -0.826 0.000 1.122 56 F CA -1.297 56.141 58.000 -0.938 0.000 1.090 56 F CB 0.455 38.888 39.000 -0.945 0.000 1.150 56 F HN -0.004 nan 8.300 nan 0.000 0.472 57 W N 4.273 125.293 121.300 -0.467 0.000 2.478 57 W HA 0.573 5.233 4.660 -0.000 0.000 0.318 57 W C 0.355 176.556 176.519 -0.530 0.000 1.062 57 W CA -0.183 56.958 57.345 -0.340 0.000 1.210 57 W CB 0.125 29.474 29.460 -0.185 0.000 1.325 57 W HN 1.074 nan 8.180 nan 0.000 0.496 58 H N -1.638 117.350 119.070 -0.138 0.000 4.130 58 H HA 0.340 4.896 4.556 -0.000 0.000 0.316 58 H C -1.717 173.435 175.328 -0.292 0.000 0.790 58 H CA -0.211 55.725 56.048 -0.186 0.000 0.911 58 H CB -1.656 28.009 29.762 -0.161 0.000 1.284 58 H HN 1.865 nan 8.280 nan 0.000 0.334 59 L N 3.855 125.005 121.223 -0.122 0.000 2.491 59 L HA 0.953 5.293 4.340 -0.000 0.000 0.267 59 L C 0.848 177.702 176.870 -0.027 0.000 0.971 59 L CA 0.100 54.914 54.840 -0.043 0.000 0.857 59 L CB 0.689 42.734 42.059 -0.023 0.000 1.226 59 L HN 2.210 nan 8.230 nan 0.000 0.408 60 T N -0.088 114.458 114.554 -0.013 0.000 2.802 60 T HA 0.329 4.678 4.350 -0.000 0.000 0.305 60 T C 1.435 176.137 174.700 0.003 0.000 1.053 60 T CA 0.043 62.139 62.100 -0.006 0.000 1.058 60 T CB 0.705 69.573 68.868 0.002 0.000 0.988 60 T HN 0.776 nan 8.240 nan 0.000 0.539 61 L N 1.452 122.679 121.223 0.006 0.000 2.021 61 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 61 L C -0.482 176.400 176.870 0.020 0.000 1.074 61 L CA 2.462 57.309 54.840 0.012 0.000 0.760 61 L CB -2.176 39.889 42.059 0.011 0.000 0.889 61 L HN 0.605 nan 8.230 nan 0.000 0.433 62 P HA -0.159 nan 4.420 nan 0.000 0.214 62 P C 1.518 178.845 177.300 0.046 0.000 1.163 62 P CA 1.254 64.374 63.100 0.033 0.000 0.883 62 P CB -0.030 31.688 31.700 0.029 0.000 0.788 63 E N -0.594 119.633 120.200 0.045 0.000 2.058 63 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 63 E C 2.407 179.063 176.600 0.093 0.000 0.997 63 E CA 1.885 58.329 56.400 0.073 0.000 0.801 63 E CB -0.770 28.926 29.700 -0.006 0.000 0.746 63 E HN 0.139 nan 8.360 nan 0.000 0.450 64 R N 0.996 121.520 120.500 0.040 0.000 2.081 64 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 64 R C 2.504 178.832 176.300 0.046 0.000 1.131 64 R CA 2.472 58.599 56.100 0.045 0.000 0.960 64 R CB -1.760 28.550 30.300 0.018 0.000 0.856 64 R HN 0.350 nan 8.270 nan 0.000 0.436 65 R N 0.020 120.543 120.500 0.038 0.000 2.119 65 R HA 0.174 4.514 4.340 -0.000 0.000 0.222 65 R C 2.840 179.161 176.300 0.036 0.000 1.088 65 R CA 1.417 57.535 56.100 0.031 0.000 0.984 65 R CB -1.525 28.791 30.300 0.027 0.000 0.884 65 R HN 0.660 nan 8.270 nan 0.000 0.447 66 G N -0.260 108.569 108.800 0.049 0.000 2.421 66 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 66 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 66 G C 1.681 176.606 174.900 0.042 0.000 1.143 66 G CA 1.314 46.446 45.100 0.053 0.000 0.784 66 G HN 0.461 nan 8.290 nan 0.000 0.541 67 T N 0.333 114.912 114.554 0.041 0.000 2.821 67 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 67 T C 2.466 177.156 174.700 -0.018 0.000 1.046 67 T CA 1.267 63.364 62.100 -0.005 0.000 1.139 67 T CB -0.368 68.498 68.868 -0.003 0.000 0.871 67 T HN 0.360 nan 8.240 nan 0.000 0.454 68 C N 1.620 120.919 119.300 -0.002 0.000 2.440 68 C HA 0.148 4.608 4.460 -0.000 0.000 0.278 68 C C 3.179 178.164 174.990 -0.009 0.000 1.295 68 C CA 0.144 59.155 59.018 -0.012 0.000 1.738 68 C CB -1.429 26.309 27.740 -0.003 0.000 1.987 68 C HN 0.645 nan 8.230 nan 0.000 0.492 69 A N 1.343 124.165 122.820 0.005 0.000 1.873 69 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 69 A C 1.788 179.373 177.584 0.002 0.000 1.193 69 A CA 2.409 54.450 52.037 0.008 0.000 0.629 69 A CB -0.707 18.307 19.000 0.023 0.000 0.826 69 A HN 0.545 nan 8.150 nan 0.000 0.447 70 D N -0.957 119.447 120.400 0.006 0.000 2.092 70 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 70 D C 2.114 178.404 176.300 -0.017 0.000 0.994 70 D CA 1.526 55.528 54.000 0.003 0.000 0.828 70 D CB -0.401 40.406 40.800 0.012 0.000 0.963 70 D HN 0.531 nan 8.370 nan 0.000 0.450 71 R N 0.615 121.094 120.500 -0.037 0.000 2.070 71 R HA -0.139 4.201 4.340 -0.000 0.000 0.233 71 R C 1.519 177.796 176.300 -0.038 0.000 1.137 71 R CA 1.590 57.657 56.100 -0.055 0.000 0.945 71 R CB 0.000 30.253 30.300 -0.079 0.000 0.845 71 R HN 0.028 nan 8.270 nan 0.000 0.430 72 D N 0.208 120.590 120.400 -0.029 0.000 2.117 72 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 72 D C 1.606 177.894 176.300 -0.020 0.000 0.987 72 D CA 1.029 55.015 54.000 -0.022 0.000 0.829 72 D CB -0.541 40.249 40.800 -0.017 0.000 0.961 72 D HN 0.231 nan 8.370 nan 0.000 0.460 73 N N 0.570 119.258 118.700 -0.019 0.000 2.058 73 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 73 N C 1.986 177.479 175.510 -0.029 0.000 1.037 73 N CA 0.745 53.779 53.050 -0.028 0.000 0.848 73 N CB -0.455 38.016 38.487 -0.027 0.000 1.021 73 N HN 0.132 nan 8.380 nan 0.000 0.422 74 L N 0.127 121.347 121.223 -0.004 0.000 2.079 74 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 74 L C 2.214 179.149 176.870 0.107 0.000 1.081 74 L CA 1.429 56.307 54.840 0.064 0.000 0.752 74 L CB -0.788 41.333 42.059 0.103 0.000 0.896 74 L HN 0.202 nan 8.230 nan 0.000 0.433 75 T N -1.091 113.486 114.554 0.038 0.000 2.746 75 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 75 T C 1.960 176.675 174.700 0.026 0.000 1.039 75 T CA 1.450 63.567 62.100 0.029 0.000 1.142 75 T CB -0.252 68.610 68.868 -0.009 0.000 0.866 75 T HN 0.284 nan 8.240 nan 0.000 0.444 76 R N 0.830 121.327 120.500 -0.006 0.000 2.080 76 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 76 R C 2.560 178.833 176.300 -0.045 0.000 1.137 76 R CA 1.278 57.365 56.100 -0.023 0.000 0.943 76 R CB -0.029 30.249 30.300 -0.036 0.000 0.846 76 R HN 0.133 nan 8.270 nan 0.000 0.431 77 R N -0.219 120.224 120.500 -0.096 0.000 2.081 77 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 77 R C 2.182 178.333 176.300 -0.248 0.000 1.131 77 R CA 1.354 57.329 56.100 -0.209 0.000 0.960 77 R CB -0.898 29.201 30.300 -0.335 0.000 0.856 77 R HN 0.290 nan 8.270 nan 0.000 0.436 78 F N 0.864 120.745 119.950 -0.115 0.000 2.367 78 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 78 F C 2.455 178.277 175.800 0.037 0.000 1.094 78 F CA 0.792 58.720 58.000 -0.121 0.000 1.409 78 F CB -0.173 38.638 39.000 -0.315 0.000 1.064 78 F HN -0.069 nan 8.300 nan 0.000 0.528 79 S N -0.258 115.531 115.700 0.148 0.000 2.371 79 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 79 S C 1.399 176.029 174.600 0.050 0.000 1.029 79 S CA 1.339 59.597 58.200 0.097 0.000 0.978 79 S CB -0.282 62.947 63.200 0.047 0.000 0.833 79 S HN 0.303 nan 8.310 nan 0.000 0.466 80 D N 0.940 121.348 120.400 0.012 0.000 2.350 80 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 80 D C 0.905 177.196 176.300 -0.015 0.000 0.968 80 D CA 0.420 54.412 54.000 -0.013 0.000 0.894 80 D CB -0.075 40.702 40.800 -0.039 0.000 0.909 80 D HN 0.210 nan 8.370 nan 0.000 0.520 81 L N -0.910 120.314 121.223 0.002 0.000 2.607 81 L HA 0.320 4.660 4.340 -0.000 0.000 0.228 81 L C 1.602 178.399 176.870 -0.122 0.000 1.123 81 L CA 0.302 55.123 54.840 -0.031 0.000 0.890 81 L CB -0.231 41.804 42.059 -0.040 0.000 1.103 81 L HN 0.160 nan 8.230 nan 0.000 0.468 82 G N -1.437 107.320 108.800 -0.072 0.000 2.141 82 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.231 82 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.231 82 G C 0.250 175.018 174.900 -0.220 0.000 0.984 82 G CA -0.360 44.651 45.100 -0.147 0.000 0.660 82 G HN 0.172 nan 8.290 nan 0.000 0.525 83 F N 1.262 121.176 119.950 -0.061 0.000 2.389 83 F HA 0.457 4.984 4.527 -0.000 0.000 0.337 83 F C 1.146 176.908 175.800 -0.064 0.000 1.112 83 F CA -0.370 57.579 58.000 -0.085 0.000 1.192 83 F CB 0.779 39.701 39.000 -0.130 0.000 1.185 83 F HN 0.073 nan 8.300 nan 0.000 0.552 84 E N 2.097 122.376 120.200 0.133 0.000 1.941 84 E HA 0.221 4.571 4.350 -0.000 0.000 0.275 84 E C -0.866 175.760 176.600 0.045 0.000 1.113 84 E CA -0.443 56.000 56.400 0.071 0.000 0.878 84 E CB 0.694 30.428 29.700 0.057 0.000 1.070 84 E HN 0.233 nan 8.360 nan 0.000 0.399 85 V N 4.282 124.208 119.914 0.020 0.000 2.572 85 V HA 0.040 4.159 4.120 -0.000 0.000 0.291 85 V C 0.336 176.406 176.094 -0.039 0.000 1.039 85 V CA 0.141 62.409 62.300 -0.053 0.000 1.055 85 V CB 0.347 32.141 31.823 -0.048 0.000 0.969 85 V HN 0.535 nan 8.190 nan 0.000 0.482 86 K N 4.175 124.532 120.400 -0.071 0.000 2.426 86 K HA 0.602 4.922 4.320 -0.000 0.000 0.254 86 K C -1.434 175.093 176.600 -0.122 0.000 0.936 86 K CA -0.483 55.798 56.287 -0.011 0.000 0.801 86 K CB 1.904 34.467 32.500 0.105 0.000 1.139 86 K HN 0.640 nan 8.250 nan 0.000 0.424 87 C N 3.037 122.284 119.300 -0.089 0.000 2.417 87 C HA 0.779 5.239 4.460 -0.000 0.000 0.324 87 C C -0.558 174.372 174.990 -0.100 0.000 1.240 87 C CA -0.921 57.961 59.018 -0.227 0.000 1.632 87 C CB -0.646 27.002 27.740 -0.153 0.000 2.241 87 C HN 0.912 nan 8.230 nan 0.000 0.499 88 F N 1.066 120.955 119.950 -0.101 0.000 2.741 88 F HA 0.751 5.278 4.527 -0.000 0.000 0.313 88 F C -0.918 174.688 175.800 -0.324 0.000 1.153 88 F CA -0.970 56.945 58.000 -0.140 0.000 0.931 88 F CB 1.070 40.035 39.000 -0.060 0.000 1.335 88 F HN 0.524 nan 8.300 nan 0.000 0.460 89 N N -1.296 117.382 118.700 -0.036 0.000 2.380 89 N HA 0.325 5.065 4.740 -0.000 0.000 0.290 89 N C -0.749 174.654 175.510 -0.179 0.000 1.236 89 N CA -0.752 52.116 53.050 -0.304 0.000 0.780 89 N CB 1.092 39.442 38.487 -0.228 0.000 1.438 89 N HN 0.683 nan 8.380 nan 0.000 0.491 90 D N -0.388 119.872 120.400 -0.233 0.000 2.349 90 D HA 0.045 4.685 4.640 -0.000 0.000 0.224 90 D C 1.310 177.579 176.300 -0.052 0.000 1.029 90 D CA 0.152 54.144 54.000 -0.015 0.000 0.879 90 D CB -0.140 40.767 40.800 0.179 0.000 0.906 90 D HN 0.470 nan 8.370 nan 0.000 0.528 91 L N 0.008 121.179 121.223 -0.088 0.000 2.017 91 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 91 L C 2.083 178.934 176.870 -0.031 0.000 1.073 91 L CA 1.641 56.437 54.840 -0.073 0.000 0.745 91 L CB -0.799 41.224 42.059 -0.059 0.000 0.894 91 L HN 0.175 nan 8.230 nan 0.000 0.432 92 K N 0.599 120.988 120.400 -0.019 0.000 2.081 92 K HA 0.436 4.756 4.320 -0.000 0.000 0.230 92 K C 1.128 177.729 176.600 0.002 0.000 1.199 92 K CA 0.581 56.865 56.287 -0.004 0.000 1.130 92 K CB -0.689 31.809 32.500 -0.004 0.000 1.386 92 K HN 0.343 nan 8.250 nan 0.000 0.280 93 A N 1.227 124.053 122.820 0.012 0.000 1.940 93 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 93 A C 2.471 180.068 177.584 0.022 0.000 1.176 93 A CA 2.242 54.296 52.037 0.028 0.000 0.631 93 A CB -0.422 18.603 19.000 0.041 0.000 0.814 93 A HN 0.937 nan 8.150 nan 0.000 0.446 94 E N -1.126 119.082 120.200 0.013 0.000 2.072 94 E HA -0.049 4.300 4.350 -0.000 0.000 0.190 94 E C 1.999 178.592 176.600 -0.012 0.000 0.982 94 E CA 2.026 58.429 56.400 0.004 0.000 0.803 94 E CB -1.300 28.404 29.700 0.006 0.000 0.755 94 E HN 0.906 nan 8.360 nan 0.000 0.453 95 E N 0.057 120.246 120.200 -0.019 0.000 2.204 95 E HA 0.203 4.553 4.350 -0.000 0.000 0.194 95 E C 2.497 179.038 176.600 -0.098 0.000 0.989 95 E CA 1.839 58.212 56.400 -0.044 0.000 0.824 95 E CB -1.368 28.312 29.700 -0.033 0.000 0.756 95 E HN 1.096 nan 8.360 nan 0.000 0.477 96 L N 0.358 121.536 121.223 -0.076 0.000 2.093 96 L HA 0.329 4.669 4.340 -0.000 0.000 0.208 96 L C 3.331 180.147 176.870 -0.090 0.000 1.085 96 L CA 2.803 57.578 54.840 -0.108 0.000 0.755 96 L CB -1.832 40.249 42.059 0.037 0.000 0.904 96 L HN 0.810 nan 8.230 nan 0.000 0.435 97 L N -1.042 120.164 121.223 -0.029 0.000 1.994 97 L HA 0.153 4.493 4.340 -0.000 0.000 0.208 97 L C 3.130 180.001 176.870 0.003 0.000 1.071 97 L CA 3.548 58.386 54.840 -0.003 0.000 0.745 97 L CB -1.898 40.159 42.059 -0.004 0.000 0.892 97 L HN 1.034 nan 8.230 nan 0.000 0.431 98 L N -0.281 120.933 121.223 -0.015 0.000 1.989 98 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 98 L C 3.131 180.009 176.870 0.013 0.000 1.071 98 L CA 4.313 59.167 54.840 0.025 0.000 0.749 98 L CB -2.240 39.820 42.059 0.001 0.000 0.890 98 L HN 0.824 nan 8.230 nan 0.000 0.431 99 K N -0.405 119.922 120.400 -0.121 0.000 2.057 99 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 99 K C 2.482 178.971 176.600 -0.185 0.000 1.049 99 K CA 3.238 59.385 56.287 -0.233 0.000 0.931 99 K CB -1.839 30.309 32.500 -0.586 0.000 0.714 99 K HN 1.383 nan 8.250 nan 0.000 0.440 100 I N 1.181 121.648 120.570 -0.170 0.000 2.179 100 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 100 I C 2.628 178.780 176.117 0.059 0.000 1.088 100 I CA 2.804 64.111 61.300 0.011 0.000 1.357 100 I CB -1.498 36.538 38.000 0.059 0.000 1.051 100 I HN 0.829 nan 8.210 nan 0.000 0.409 101 H N 1.080 120.135 119.070 -0.024 0.000 2.352 101 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 101 H C 2.225 177.549 175.328 -0.006 0.000 1.097 101 H CA 3.559 59.595 56.048 -0.021 0.000 1.311 101 H CB -0.358 29.390 29.762 -0.023 0.000 1.377 101 H HN 0.563 nan 8.280 nan 0.000 0.504 102 E N 0.535 120.663 120.200 -0.120 0.000 2.038 102 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 102 E C 2.565 179.112 176.600 -0.089 0.000 1.000 102 E CA 1.856 58.171 56.400 -0.143 0.000 0.803 102 E CB -1.201 28.495 29.700 -0.007 0.000 0.750 102 E HN 0.385 nan 8.360 nan 0.000 0.448 103 V N 1.950 121.885 119.914 0.036 0.000 2.295 103 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 103 V C 2.972 179.150 176.094 0.141 0.000 1.049 103 V CA 2.414 64.814 62.300 0.168 0.000 1.024 103 V CB -0.608 31.430 31.823 0.359 0.000 0.648 103 V HN 0.766 nan 8.190 nan 0.000 0.447 104 S N 0.577 116.269 115.700 -0.015 0.000 2.359 104 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 104 S C 2.060 176.593 174.600 -0.112 0.000 1.035 104 S CA 2.307 60.380 58.200 -0.211 0.000 1.018 104 S CB -1.203 61.826 63.200 -0.285 0.000 0.876 104 S HN 0.652 nan 8.310 nan 0.000 0.448 105 T N 1.656 116.116 114.554 -0.157 0.000 3.014 105 T HA 0.348 4.697 4.350 -0.000 0.000 0.263 105 T C 0.850 175.499 174.700 -0.086 0.000 1.078 105 T CA 0.774 62.786 62.100 -0.145 0.000 1.135 105 T CB -0.724 67.972 68.868 -0.287 0.000 0.895 105 T HN 0.358 nan 8.240 nan 0.000 0.480 106 V N 2.134 121.986 119.914 -0.104 0.000 3.061 106 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 106 V C 0.764 176.703 176.094 -0.258 0.000 1.118 106 V CA -0.109 62.091 62.300 -0.166 0.000 1.231 106 V CB 1.284 32.992 31.823 -0.191 0.000 0.956 106 V HN 0.494 nan 8.190 nan 0.000 0.499 107 S N 4.783 120.355 115.700 -0.214 0.000 2.489 107 S HA 0.345 4.815 4.470 -0.000 0.000 0.277 107 S C 0.395 174.860 174.600 -0.225 0.000 1.230 107 S CA -0.489 57.634 58.200 -0.128 0.000 1.053 107 S CB 0.075 63.255 63.200 -0.033 0.000 0.955 107 S HN 0.876 nan 8.310 nan 0.000 0.488 108 H N 3.919 123.011 119.070 0.036 0.000 2.505 108 H HA 0.274 4.830 4.556 -0.000 0.000 0.286 108 H C 1.625 176.971 175.328 0.030 0.000 1.072 108 H CA 0.367 56.436 56.048 0.035 0.000 1.141 108 H CB 0.219 29.999 29.762 0.030 0.000 1.550 108 H HN 0.715 nan 8.280 nan 0.000 0.547 109 A N 1.257 124.151 122.820 0.124 0.000 2.015 109 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 109 A C 1.604 179.288 177.584 0.167 0.000 1.163 109 A CA 1.368 53.482 52.037 0.128 0.000 0.646 109 A CB -0.059 19.001 19.000 0.101 0.000 0.806 109 A HN 0.354 nan 8.150 nan 0.000 0.448 110 D N -0.350 120.128 120.400 0.129 0.000 2.325 110 D HA 0.393 5.033 4.640 -0.000 0.000 0.225 110 D C 0.418 176.806 176.300 0.148 0.000 1.096 110 D CA 0.714 54.810 54.000 0.159 0.000 0.844 110 D CB -0.121 40.730 40.800 0.084 0.000 0.925 110 D HN 0.348 nan 8.370 nan 0.000 0.513 111 A N 0.424 123.270 122.820 0.044 0.000 2.356 111 A HA 0.402 4.722 4.320 -0.000 0.000 0.323 111 A C 0.331 177.690 177.584 -0.375 0.000 1.119 111 A CA -0.661 51.338 52.037 -0.064 0.000 0.790 111 A CB 1.724 20.750 19.000 0.045 0.000 1.273 111 A HN -0.235 nan 8.150 nan 0.000 0.452 112 D N -0.177 120.046 120.400 -0.296 0.000 2.137 112 D HA 0.057 4.697 4.640 -0.000 0.000 0.202 112 D C 0.970 177.140 176.300 -0.217 0.000 0.970 112 D CA 2.145 55.942 54.000 -0.338 0.000 0.837 112 D CB -0.143 40.596 40.800 -0.103 0.000 0.981 112 D HN 0.828 nan 8.370 nan 0.000 0.475 113 C N -2.342 116.901 119.300 -0.095 0.000 3.272 113 C HA 0.758 5.218 4.460 -0.000 0.000 0.363 113 C C -1.515 173.515 174.990 0.066 0.000 1.514 113 C CA -1.390 57.598 59.018 -0.050 0.000 1.185 113 C CB 0.902 28.635 27.740 -0.011 0.000 1.716 113 C HN 0.102 nan 8.230 nan 0.000 0.440 114 F N 0.554 120.375 119.950 -0.216 0.000 2.569 114 F HA 0.802 5.329 4.527 -0.000 0.000 0.312 114 F C -1.039 174.464 175.800 -0.494 0.000 1.109 114 F CA -0.696 57.104 58.000 -0.333 0.000 0.919 114 F CB 1.969 40.635 39.000 -0.556 0.000 1.211 114 F HN 0.698 nan 8.300 nan 0.000 0.446 115 V N 4.684 123.732 119.914 -1.444 0.000 2.656 115 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 115 V C -1.147 173.942 176.094 -1.674 0.000 1.051 115 V CA -0.883 60.578 62.300 -1.399 0.000 0.893 115 V CB 1.712 32.674 31.823 -1.435 0.000 0.999 115 V HN 0.986 nan 8.190 nan 0.000 0.426 116 C N 5.117 123.657 119.300 -1.267 0.000 2.481 116 C HA 0.786 5.246 4.460 -0.000 0.000 0.324 116 C C -0.671 174.048 174.990 -0.453 0.000 1.170 116 C CA -0.226 58.283 59.018 -0.849 0.000 1.361 116 C CB 0.785 28.099 27.740 -0.710 0.000 1.977 116 C HN 0.710 nan 8.230 nan 0.000 0.459 117 V N 6.418 126.133 119.914 -0.332 0.000 2.357 117 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 117 V C -0.373 175.749 176.094 0.048 0.000 1.018 117 V CA -0.328 61.895 62.300 -0.129 0.000 0.841 117 V CB 1.124 32.834 31.823 -0.189 0.000 0.991 117 V HN 0.767 nan 8.190 nan 0.000 0.437 118 F N 6.648 126.615 119.950 0.029 0.000 2.371 118 F HA 0.635 5.162 4.527 -0.000 0.000 0.363 118 F C -0.308 175.548 175.800 0.093 0.000 1.122 118 F CA -0.397 57.666 58.000 0.105 0.000 1.129 118 F CB 0.570 39.612 39.000 0.070 0.000 1.173 118 F HN 0.318 nan 8.300 nan 0.000 0.489 119 L N 5.561 126.639 121.223 -0.242 0.000 2.334 119 L HA 0.711 5.051 4.340 -0.000 0.000 0.275 119 L C -0.109 176.572 176.870 -0.315 0.000 1.036 119 L CA -0.521 54.213 54.840 -0.177 0.000 0.807 119 L CB 1.798 43.742 42.059 -0.190 0.000 1.231 119 L HN 0.733 nan 8.230 nan 0.000 0.438 120 S N -0.736 114.862 115.700 -0.170 0.000 2.643 120 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 120 S C -1.192 173.253 174.600 -0.258 0.000 1.166 120 S CA -1.051 57.067 58.200 -0.136 0.000 0.815 120 S CB 1.651 64.979 63.200 0.213 0.000 1.139 120 S HN 0.527 nan 8.310 nan 0.000 0.472 121 H N -0.850 118.212 119.070 -0.012 0.000 2.559 121 H HA 0.528 5.084 4.556 -0.000 0.000 0.343 121 H C 1.386 176.657 175.328 -0.094 0.000 1.209 121 H CA -0.112 55.762 56.048 -0.290 0.000 1.287 121 H CB 1.421 30.497 29.762 -1.143 0.000 1.650 121 H HN 0.877 nan 8.280 nan 0.000 0.567 122 G N -0.277 108.560 108.800 0.062 0.000 2.411 122 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.213 122 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.213 122 G C 1.605 176.593 174.900 0.147 0.000 1.166 122 G CA 0.910 46.049 45.100 0.065 0.000 0.802 122 G HN 0.703 nan 8.290 nan 0.000 0.533 123 E N 0.475 120.830 120.200 0.260 0.000 2.058 123 E HA 0.142 4.492 4.350 -0.000 0.000 0.194 123 E C 1.928 178.675 176.600 0.245 0.000 0.997 123 E CA 1.292 57.833 56.400 0.235 0.000 0.801 123 E CB -1.452 28.357 29.700 0.182 0.000 0.746 123 E HN 1.610 nan 8.360 nan 0.000 0.450 124 G N 2.045 111.123 108.800 0.463 0.000 2.296 124 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 124 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 124 G C 0.111 175.154 174.900 0.237 0.000 0.887 124 G CA 0.595 45.979 45.100 0.474 0.000 1.318 124 G HN 1.233 nan 8.290 nan 0.000 0.403 125 N N -0.273 118.531 118.700 0.173 0.000 2.267 125 N HA 0.112 4.852 4.740 -0.000 0.000 0.226 125 N C 1.083 176.684 175.510 0.153 0.000 1.314 125 N CA 0.895 53.995 53.050 0.083 0.000 0.887 125 N CB 0.276 38.845 38.487 0.137 0.000 1.120 125 N HN 0.525 nan 8.380 nan 0.000 0.440 126 H N -0.911 118.281 119.070 0.204 0.000 2.423 126 H HA 0.033 4.589 4.556 -0.000 0.000 0.297 126 H C 1.227 176.693 175.328 0.230 0.000 1.075 126 H CA 1.264 57.424 56.048 0.186 0.000 1.342 126 H CB 0.043 29.865 29.762 0.101 0.000 1.395 126 H HN 0.396 nan 8.280 nan 0.000 0.530 127 I N -0.295 120.474 120.570 0.331 0.000 2.315 127 I HA -0.239 3.930 4.170 -0.000 0.000 0.248 127 I C 2.034 178.389 176.117 0.396 0.000 1.117 127 I CA 1.068 62.530 61.300 0.270 0.000 1.404 127 I CB -0.677 37.380 38.000 0.094 0.000 1.071 127 I HN 0.267 nan 8.210 nan 0.000 0.419 128 Y N 1.577 122.072 120.300 0.324 0.000 2.114 128 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 128 Y C 2.516 178.707 175.900 0.485 0.000 1.143 128 Y CA 1.777 60.139 58.100 0.437 0.000 1.135 128 Y CB -0.626 38.048 38.460 0.357 0.000 0.980 128 Y HN 0.121 nan 8.280 nan 0.000 0.499 129 A N -0.773 122.267 122.820 0.368 0.000 1.902 129 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 129 A C 2.182 179.862 177.584 0.160 0.000 1.181 129 A CA 1.790 53.955 52.037 0.213 0.000 0.623 129 A CB -1.569 17.584 19.000 0.255 0.000 0.818 129 A HN 0.716 nan 8.150 nan 0.000 0.443 130 Y N 0.774 121.147 120.300 0.121 0.000 2.200 130 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 130 Y C 2.040 177.968 175.900 0.047 0.000 1.137 130 Y CA 1.774 59.917 58.100 0.071 0.000 1.163 130 Y CB -0.398 38.112 38.460 0.085 0.000 0.988 130 Y HN 0.416 nan 8.280 nan 0.000 0.518 131 D N 0.085 120.530 120.400 0.075 0.000 2.116 131 D HA -0.237 4.402 4.640 -0.000 0.000 0.193 131 D C 2.263 178.452 176.300 -0.185 0.000 0.998 131 D CA 1.741 55.766 54.000 0.042 0.000 0.836 131 D CB -0.502 40.589 40.800 0.484 0.000 0.951 131 D HN 0.442 nan 8.370 nan 0.000 0.449 132 A N 0.644 123.272 122.820 -0.320 0.000 1.892 132 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 132 A C 2.140 179.453 177.584 -0.451 0.000 1.188 132 A CA 2.309 54.058 52.037 -0.480 0.000 0.631 132 A CB -0.651 18.107 19.000 -0.404 0.000 0.822 132 A HN 0.323 nan 8.150 nan 0.000 0.447 133 K N -0.593 119.595 120.400 -0.353 0.000 2.044 133 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 133 K C 1.781 178.176 176.600 -0.342 0.000 1.049 133 K CA 1.619 57.708 56.287 -0.331 0.000 0.927 133 K CB -0.389 31.957 32.500 -0.256 0.000 0.713 133 K HN 0.440 nan 8.250 nan 0.000 0.443 134 I N 1.636 121.981 120.570 -0.375 0.000 2.315 134 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 134 I C 2.025 178.013 176.117 -0.215 0.000 1.117 134 I CA 1.484 62.610 61.300 -0.289 0.000 1.404 134 I CB -1.046 36.778 38.000 -0.295 0.000 1.071 134 I HN 0.241 nan 8.210 nan 0.000 0.419 135 E N 0.875 120.944 120.200 -0.219 0.000 2.077 135 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 135 E C 2.338 178.780 176.600 -0.262 0.000 0.989 135 E CA 1.142 57.430 56.400 -0.186 0.000 0.800 135 E CB -0.031 29.600 29.700 -0.115 0.000 0.746 135 E HN 0.468 nan 8.360 nan 0.000 0.452 136 I N 0.909 121.243 120.570 -0.393 0.000 2.286 136 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 136 I C 2.480 178.436 176.117 -0.268 0.000 1.104 136 I CA 0.951 62.015 61.300 -0.392 0.000 1.397 136 I CB -0.417 37.259 38.000 -0.539 0.000 1.072 136 I HN 0.103 nan 8.210 nan 0.000 0.417 137 Q N 0.732 120.386 119.800 -0.244 0.000 2.045 137 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 137 Q C 2.426 178.334 176.000 -0.153 0.000 0.991 137 Q CA 2.898 58.584 55.803 -0.196 0.000 0.851 137 Q CB -0.448 28.188 28.738 -0.169 0.000 0.911 137 Q HN 0.687 nan 8.270 nan 0.000 0.418 138 T N -0.490 113.991 114.554 -0.121 0.000 2.674 138 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 138 T C 1.956 176.639 174.700 -0.030 0.000 1.039 138 T CA 1.022 63.079 62.100 -0.072 0.000 1.150 138 T CB -0.586 68.252 68.868 -0.050 0.000 0.864 138 T HN 0.156 nan 8.240 nan 0.000 0.427 139 L N 1.710 122.931 121.223 -0.003 0.000 1.971 139 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 139 L C 3.365 180.414 176.870 0.299 0.000 1.072 139 L CA 2.284 57.229 54.840 0.175 0.000 0.758 139 L CB -1.203 40.964 42.059 0.179 0.000 0.889 139 L HN 0.582 nan 8.230 nan 0.000 0.433 140 T N -3.329 111.222 114.554 -0.004 0.000 2.803 140 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 140 T C 1.855 176.567 174.700 0.020 0.000 1.052 140 T CA 1.029 62.983 62.100 -0.243 0.000 1.136 140 T CB -1.069 67.428 68.868 -0.618 0.000 0.864 140 T HN 0.454 nan 8.240 nan 0.000 0.467 141 G N 1.678 110.453 108.800 -0.042 0.000 2.432 141 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.219 141 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.219 141 G C 1.501 176.370 174.900 -0.052 0.000 1.135 141 G CA 0.597 45.661 45.100 -0.060 0.000 0.767 141 G HN 0.541 nan 8.290 nan 0.000 0.550 142 L N -0.986 120.167 121.223 -0.116 0.000 2.191 142 L HA 0.034 4.374 4.340 -0.000 0.000 0.212 142 L C 1.953 178.493 176.870 -0.549 0.000 1.103 142 L CA 0.759 55.350 54.840 -0.415 0.000 0.769 142 L CB -0.263 41.363 42.059 -0.721 0.000 0.908 142 L HN 0.186 nan 8.230 nan 0.000 0.438 143 F N -0.860 119.110 119.950 0.033 0.000 2.678 143 F HA 0.187 4.714 4.527 -0.000 0.000 0.305 143 F C 1.048 176.909 175.800 0.102 0.000 1.090 143 F CA -0.619 57.370 58.000 -0.018 0.000 1.272 143 F CB 0.016 38.988 39.000 -0.047 0.000 1.060 143 F HN -0.214 nan 8.300 nan 0.000 0.576 144 K N 0.591 121.174 120.400 0.306 0.000 2.485 144 K HA 0.072 4.391 4.320 -0.000 0.000 0.277 144 K C 1.576 178.228 176.600 0.087 0.000 0.990 144 K CA 0.442 56.893 56.287 0.273 0.000 0.994 144 K CB 0.462 33.022 32.500 0.099 0.000 0.906 144 K HN 0.265 nan 8.250 nan 0.000 0.488 145 G N 2.370 111.222 108.800 0.087 0.000 2.545 145 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.222 145 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.222 145 G C 1.432 176.219 174.900 -0.188 0.000 1.126 145 G CA 1.705 46.785 45.100 -0.033 0.000 0.754 145 G HN 0.876 nan 8.290 nan 0.000 0.583 146 D N 0.972 121.296 120.400 -0.128 0.000 2.144 146 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 146 D C 2.348 178.498 176.300 -0.251 0.000 0.984 146 D CA 1.691 55.591 54.000 -0.168 0.000 0.834 146 D CB -0.303 40.460 40.800 -0.063 0.000 0.955 146 D HN 0.318 nan 8.370 nan 0.000 0.465 147 K N -1.280 119.008 120.400 -0.186 0.000 2.243 147 K HA 0.143 4.463 4.320 -0.000 0.000 0.201 147 K C 0.517 176.992 176.600 -0.209 0.000 1.051 147 K CA 0.136 56.322 56.287 -0.170 0.000 0.970 147 K CB -0.095 32.314 32.500 -0.152 0.000 0.755 147 K HN 0.465 nan 8.250 nan 0.000 0.465 148 C N 1.774 120.927 119.300 -0.246 0.000 2.653 148 C HA 0.328 4.788 4.460 -0.000 0.000 0.291 148 C C 1.105 176.005 174.990 -0.150 0.000 1.064 148 C CA -0.751 58.171 59.018 -0.160 0.000 1.469 148 C CB -1.049 26.609 27.740 -0.136 0.000 1.861 148 C HN 0.477 nan 8.230 nan 0.000 0.434 149 H N 0.733 119.815 119.070 0.020 0.000 2.462 149 H HA -0.061 4.495 4.556 -0.000 0.000 0.292 149 H C 2.181 177.535 175.328 0.043 0.000 1.049 149 H CA 1.861 57.928 56.048 0.031 0.000 1.334 149 H CB 0.364 30.144 29.762 0.031 0.000 1.404 149 H HN 0.633 nan 8.280 nan 0.000 0.544 150 S N 0.258 116.060 115.700 0.171 0.000 2.419 150 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 150 S C 1.749 176.404 174.600 0.091 0.000 1.016 150 S CA 0.858 59.152 58.200 0.157 0.000 0.974 150 S CB 0.027 63.373 63.200 0.243 0.000 0.786 150 S HN 0.343 nan 8.310 nan 0.000 0.492 151 L N 1.391 122.622 121.223 0.013 0.000 2.640 151 L HA 0.228 4.568 4.340 -0.000 0.000 0.230 151 L C -0.002 176.843 176.870 -0.042 0.000 1.123 151 L CA -0.178 54.623 54.840 -0.064 0.000 0.900 151 L CB 0.171 42.122 42.059 -0.179 0.000 1.146 151 L HN 0.090 nan 8.230 nan 0.000 0.484 152 V N 1.376 121.295 119.914 0.008 0.000 2.644 152 V HA 0.043 4.163 4.120 -0.000 0.000 0.305 152 V C 1.490 177.614 176.094 0.050 0.000 1.053 152 V CA 1.506 63.825 62.300 0.031 0.000 1.186 152 V CB 0.251 32.114 31.823 0.067 0.000 0.895 152 V HN 0.685 nan 8.190 nan 0.000 0.490 153 G N 4.119 112.956 108.800 0.062 0.000 2.179 153 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 153 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 153 G C 0.160 175.128 174.900 0.114 0.000 0.977 153 G CA 0.430 45.597 45.100 0.112 0.000 0.641 153 G HN 0.642 nan 8.290 nan 0.000 0.533 154 K N 0.856 121.249 120.400 -0.012 0.000 2.156 154 K HA 0.530 4.850 4.320 -0.000 0.000 0.254 154 K C -2.818 173.608 176.600 -0.290 0.000 0.950 154 K CA -2.273 53.931 56.287 -0.138 0.000 0.849 154 K CB 1.963 34.382 32.500 -0.135 0.000 1.100 154 K HN -0.073 nan 8.250 nan 0.000 0.434 155 P HA 0.031 nan 4.420 nan 0.000 0.267 155 P C -1.316 175.782 177.300 -0.336 0.000 1.209 155 P CA -0.083 62.717 63.100 -0.499 0.000 0.763 155 P CB 0.372 31.718 31.700 -0.590 0.000 0.816 156 K N 3.744 123.918 120.400 -0.377 0.000 2.339 156 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 156 K C -0.409 176.082 176.600 -0.181 0.000 0.986 156 K CA -0.195 55.879 56.287 -0.354 0.000 0.866 156 K CB 1.031 33.172 32.500 -0.599 0.000 1.103 156 K HN 0.376 nan 8.250 nan 0.000 0.441 157 I N 4.098 124.489 120.570 -0.299 0.000 2.354 157 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 157 I C -0.913 174.978 176.117 -0.376 0.000 1.007 157 I CA -0.691 60.498 61.300 -0.184 0.000 1.167 157 I CB 0.559 38.422 38.000 -0.228 0.000 1.320 157 I HN 0.382 nan 8.210 nan 0.000 0.458 158 F N 6.858 126.788 119.950 -0.034 0.000 2.411 158 F HA 0.522 5.049 4.527 -0.000 0.000 0.352 158 F C 0.191 175.952 175.800 -0.065 0.000 1.123 158 F CA -0.535 57.433 58.000 -0.053 0.000 1.044 158 F CB 1.214 40.220 39.000 0.011 0.000 1.135 158 F HN 0.204 nan 8.300 nan 0.000 0.461 159 I N 5.572 126.180 120.570 0.063 0.000 2.354 159 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 159 I C -0.773 175.441 176.117 0.160 0.000 1.007 159 I CA -0.466 60.898 61.300 0.108 0.000 1.167 159 I CB 1.188 39.263 38.000 0.124 0.000 1.320 159 I HN 0.413 nan 8.210 nan 0.000 0.458 160 I N 5.863 126.503 120.570 0.116 0.000 2.378 160 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 160 I C 0.048 176.288 176.117 0.205 0.000 0.992 160 I CA -0.225 61.177 61.300 0.171 0.000 1.154 160 I CB 1.681 39.724 38.000 0.071 0.000 1.315 160 I HN 0.529 nan 8.210 nan 0.000 0.448 161 Q N 5.785 125.770 119.800 0.307 0.000 2.398 161 Q HA 0.675 5.015 4.340 -0.000 0.000 0.251 161 Q C -0.592 175.552 176.000 0.240 0.000 0.999 161 Q CA -0.607 55.344 55.803 0.246 0.000 0.874 161 Q CB 1.114 30.002 28.738 0.250 0.000 1.215 161 Q HN 0.796 nan 8.270 nan 0.000 0.470 162 A N 2.737 125.643 122.820 0.145 0.000 2.332 162 A HA 0.600 4.920 4.320 -0.000 0.000 0.258 162 A C -0.244 177.403 177.584 0.105 0.000 1.087 162 A CA -0.424 51.675 52.037 0.104 0.000 0.802 162 A CB 0.244 19.277 19.000 0.056 0.000 1.042 162 A HN 0.956 nan 8.150 nan 0.000 0.489 200 L N 0.131 121.292 121.223 -0.103 0.000 3.086 200 L HA 0.642 4.982 4.340 -0.000 0.000 0.274 200 L C -1.381 175.428 176.870 -0.103 0.000 1.184 200 L CA 0.494 55.278 54.840 -0.092 0.000 1.002 200 L CB -1.008 40.994 42.059 -0.094 0.000 1.383 200 L HN 0.800 nan 8.230 nan 0.000 0.582 201 P HA 0.944 nan 4.420 nan 0.000 0.283 201 P C -0.476 176.655 177.300 -0.281 0.000 1.278 201 P CA 0.035 63.005 63.100 -0.216 0.000 0.834 201 P CB 2.042 33.580 31.700 -0.270 0.000 1.150 202 A N -1.222 121.337 122.820 -0.435 0.000 2.402 202 A HA 0.698 5.018 4.320 -0.000 0.000 0.295 202 A C -0.938 176.247 177.584 -0.666 0.000 1.001 202 A CA -0.086 51.601 52.037 -0.583 0.000 0.592 202 A CB 0.619 19.479 19.000 -0.232 0.000 1.404 202 A HN 0.992 nan 8.150 nan 0.000 0.493 203 G N -1.595 106.916 108.800 -0.481 0.000 2.559 203 G HA2 0.776 4.736 3.960 -0.000 0.000 0.291 203 G HA3 0.776 4.736 3.960 -0.000 0.000 0.291 203 G C -0.238 174.896 174.900 0.389 0.000 1.424 203 G CA 0.380 45.512 45.100 0.052 0.000 0.786 203 G HN 2.210 nan 8.290 nan 0.000 0.485 204 A N 0.018 123.012 122.820 0.289 0.000 2.511 204 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 204 A C 0.817 178.564 177.584 0.271 0.000 1.069 204 A CA 1.187 53.369 52.037 0.241 0.000 0.763 204 A CB -0.166 18.930 19.000 0.159 0.000 1.001 204 A HN 1.221 nan 8.150 nan 0.000 0.498 205 D N -0.791 119.746 120.400 0.227 0.000 3.090 205 D HA -0.154 4.486 4.640 -0.000 0.000 0.215 205 D C -0.689 175.619 176.300 0.013 0.000 1.140 205 D CA 1.227 55.307 54.000 0.134 0.000 0.937 205 D CB -1.566 39.272 40.800 0.062 0.000 1.108 205 D HN 0.469 nan 8.370 nan 0.000 0.420 206 F N 0.174 120.185 119.950 0.101 0.000 2.379 206 F HA 0.527 5.054 4.527 -0.000 0.000 0.332 206 F C 0.509 176.392 175.800 0.137 0.000 1.096 206 F CA -0.725 57.350 58.000 0.125 0.000 1.105 206 F CB 1.202 40.265 39.000 0.104 0.000 1.189 206 F HN -0.135 nan 8.300 nan 0.000 0.515 207 L N 5.312 126.740 121.223 0.342 0.000 2.404 207 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 207 L C -1.382 175.656 176.870 0.280 0.000 0.980 207 L CA -0.671 54.338 54.840 0.282 0.000 0.836 207 L CB 1.149 43.342 42.059 0.223 0.000 1.238 207 L HN 0.392 nan 8.230 nan 0.000 0.408 208 M N 4.883 124.607 119.600 0.207 0.000 2.167 208 M HA 0.456 4.936 4.480 -0.000 0.000 0.333 208 M C -1.077 175.138 176.300 -0.143 0.000 1.030 208 M CA -0.203 55.096 55.300 -0.003 0.000 0.963 208 M CB 1.100 33.669 32.600 -0.052 0.000 1.589 208 M HN 0.533 nan 8.290 nan 0.000 0.431 209 C N 3.943 123.100 119.300 -0.238 0.000 2.345 209 C HA 0.712 5.172 4.460 -0.000 0.000 0.323 209 C C -0.678 174.136 174.990 -0.293 0.000 1.276 209 C CA -0.954 58.016 59.018 -0.081 0.000 1.543 209 C CB 0.074 27.896 27.740 0.138 0.000 2.211 209 C HN 0.721 nan 8.230 nan 0.000 0.493 210 Y N 1.181 121.536 120.300 0.092 0.000 2.377 210 Y HA 0.349 4.899 4.550 0.000 0.000 0.339 210 Y C 1.628 177.280 175.900 -0.414 0.000 1.011 210 Y CA -0.415 57.633 58.100 -0.087 0.000 1.093 210 Y CB 1.664 40.085 38.460 -0.065 0.000 1.201 210 Y HN 0.790 nan 8.280 nan 0.000 0.455 211 S N 1.204 116.607 115.700 -0.494 0.000 2.400 211 S HA -0.050 4.420 4.470 -0.000 0.000 0.232 211 S C 0.418 174.825 174.600 -0.321 0.000 1.025 211 S CA 1.144 58.753 58.200 -0.985 0.000 0.993 211 S CB -0.155 62.846 63.200 -0.331 0.000 0.808 211 S HN 0.450 nan 8.310 nan 0.000 0.478 212 V N 0.068 119.936 119.914 -0.077 0.000 2.969 212 V HA 0.711 4.831 4.120 -0.000 0.000 0.304 212 V C 0.151 176.227 176.094 -0.030 0.000 1.192 212 V CA -0.654 61.662 62.300 0.026 0.000 0.962 212 V CB 1.395 33.280 31.823 0.104 0.000 1.045 212 V HN 0.610 nan 8.190 nan 0.000 0.428 213 A N 4.181 126.929 122.820 -0.120 0.000 2.404 213 A HA 0.696 5.016 4.320 -0.000 0.000 0.258 213 A C 0.672 178.126 177.584 -0.217 0.000 1.644 213 A CA 0.800 52.671 52.037 -0.277 0.000 0.847 213 A CB -0.263 18.420 19.000 -0.529 0.000 1.473 213 A HN 1.669 nan 8.150 nan 0.000 0.602 214 E N -1.436 118.612 120.200 -0.253 0.000 2.290 214 E HA 0.426 4.776 4.350 -0.000 0.000 0.277 214 E C 1.182 177.853 176.600 0.119 0.000 1.035 214 E CA 0.270 56.615 56.400 -0.091 0.000 0.873 214 E CB -0.387 29.251 29.700 -0.102 0.000 1.029 214 E HN 2.494 nan 8.360 nan 0.000 0.419 215 G N 0.915 109.786 108.800 0.118 0.000 2.196 215 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.268 215 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.268 215 G C 0.359 175.388 174.900 0.215 0.000 0.975 215 G CA 0.694 45.882 45.100 0.148 0.000 0.648 215 G HN 0.693 nan 8.290 nan 0.000 0.538 216 Y N 0.113 120.410 120.300 -0.005 0.000 2.457 216 Y HA 0.434 4.984 4.550 -0.000 0.000 0.341 216 Y C 1.517 177.428 175.900 0.018 0.000 1.240 216 Y CA -0.106 58.001 58.100 0.012 0.000 1.437 216 Y CB -0.390 38.082 38.460 0.020 0.000 1.328 216 Y HN 0.546 nan 8.280 nan 0.000 0.588 217 Y N 0.301 120.604 120.300 0.005 0.000 2.426 217 Y HA 0.460 5.010 4.550 -0.000 0.000 0.344 217 Y C 0.496 176.433 175.900 0.062 0.000 1.256 217 Y CA -0.343 57.760 58.100 0.006 0.000 1.451 217 Y CB 0.446 38.886 38.460 -0.034 0.000 1.342 217 Y HN 0.561 nan 8.280 nan 0.000 0.600 218 S N 0.276 115.971 115.700 -0.008 0.000 2.536 218 S HA 0.412 4.882 4.470 -0.000 0.000 0.298 218 S C 0.989 175.460 174.600 -0.216 0.000 1.083 218 S CA -0.149 58.011 58.200 -0.066 0.000 0.995 218 S CB 0.443 63.555 63.200 -0.147 0.000 1.058 218 S HN 0.941 nan 8.310 nan 0.000 0.488 219 H N 2.828 121.752 119.070 -0.244 0.000 2.489 219 H HA 0.106 4.662 4.556 -0.000 0.000 0.293 219 H C 0.743 175.672 175.328 -0.665 0.000 1.066 219 H CA 1.009 56.617 56.048 -0.734 0.000 1.305 219 H CB -0.203 29.026 29.762 -0.889 0.000 1.386 219 H HN 0.702 nan 8.280 nan 0.000 0.551 220 R N 0.687 120.849 120.500 -0.564 0.000 0.959 220 R HA -0.189 4.151 4.340 -0.000 0.000 0.432 220 R C -1.203 174.956 176.300 -0.235 0.000 1.366 220 R CA 0.525 56.422 56.100 -0.338 0.000 1.194 220 R CB -0.339 29.819 30.300 -0.236 0.000 3.435 220 R HN 0.510 nan 8.270 nan 0.000 0.516 221 E N 1.920 122.055 120.200 -0.108 0.000 2.259 221 E HA 0.224 4.574 4.350 -0.000 0.000 0.281 221 E C -0.048 176.561 176.600 0.015 0.000 1.037 221 E CA 0.327 56.726 56.400 -0.002 0.000 0.854 221 E CB 1.016 30.739 29.700 0.039 0.000 1.051 221 E HN 0.475 nan 8.360 nan 0.000 0.409 222 T N 0.118 114.703 114.554 0.051 0.000 2.897 222 T HA 0.140 4.490 4.350 -0.000 0.000 0.278 222 T C 1.076 175.816 174.700 0.067 0.000 0.981 222 T CA -0.319 61.820 62.100 0.064 0.000 0.973 222 T CB 1.291 70.222 68.868 0.105 0.000 1.092 222 T HN 0.330 nan 8.240 nan 0.000 0.543 223 V N 0.828 120.778 119.914 0.060 0.000 3.078 223 V HA 0.020 4.140 4.120 -0.000 0.000 0.265 223 V C 1.170 177.296 176.094 0.053 0.000 1.122 223 V CA 1.587 63.917 62.300 0.050 0.000 1.141 223 V CB -1.378 30.469 31.823 0.041 0.000 0.735 223 V HN 0.822 nan 8.190 nan 0.000 0.498 224 N N 0.925 119.666 118.700 0.069 0.000 2.268 224 N HA 0.468 5.207 4.740 -0.000 0.000 0.204 224 N C 0.414 175.970 175.510 0.077 0.000 1.124 224 N CA 0.864 53.954 53.050 0.067 0.000 0.838 224 N CB 0.856 39.386 38.487 0.072 0.000 0.994 224 N HN 0.836 nan 8.380 nan 0.000 0.489 225 G N -0.535 108.317 108.800 0.086 0.000 2.549 225 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.404 225 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.404 225 G C -0.533 174.459 174.900 0.153 0.000 1.292 225 G CA -0.402 44.756 45.100 0.097 0.000 0.935 225 G HN 0.343 nan 8.290 nan 0.000 0.512 226 S N -0.956 114.857 115.700 0.189 0.000 2.687 226 S HA 0.585 5.055 4.470 -0.000 0.000 0.283 226 S C 0.979 175.727 174.600 0.248 0.000 1.170 226 S CA 0.296 58.682 58.200 0.309 0.000 1.008 226 S CB 1.449 64.942 63.200 0.489 0.000 1.026 226 S HN 0.867 nan 8.310 nan 0.000 0.541 227 W N 0.438 121.662 121.300 -0.127 0.000 2.335 227 W HA -0.101 4.559 4.660 -0.000 0.000 0.311 227 W C 2.259 178.635 176.519 -0.239 0.000 1.213 227 W CA 0.927 58.131 57.345 -0.235 0.000 1.274 227 W CB -1.486 27.809 29.460 -0.275 0.000 1.148 227 W HN 0.983 nan 8.180 nan 0.000 0.498 228 Y N 0.523 120.639 120.300 -0.306 0.000 2.145 228 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 228 Y C 2.288 178.183 175.900 -0.008 0.000 1.145 228 Y CA 1.856 59.892 58.100 -0.108 0.000 1.148 228 Y CB -0.698 37.731 38.460 -0.052 0.000 0.981 228 Y HN -0.246 nan 8.280 nan 0.000 0.507 229 I N 0.293 120.866 120.570 0.006 0.000 2.439 229 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 229 I C 2.262 178.332 176.117 -0.079 0.000 1.139 229 I CA 1.238 62.499 61.300 -0.065 0.000 1.438 229 I CB -1.364 36.673 38.000 0.062 0.000 1.085 229 I HN 0.402 nan 8.210 nan 0.000 0.427 230 Q N 0.496 120.287 119.800 -0.015 0.000 2.050 230 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 230 Q C 1.833 177.789 176.000 -0.074 0.000 0.980 230 Q CA 1.654 57.446 55.803 -0.018 0.000 0.840 230 Q CB 0.031 28.795 28.738 0.044 0.000 0.898 230 Q HN 0.492 nan 8.270 nan 0.000 0.424 231 D N 0.418 120.761 120.400 -0.095 0.000 2.103 231 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 231 D C 1.979 178.181 176.300 -0.165 0.000 0.978 231 D CA 0.596 54.525 54.000 -0.118 0.000 0.829 231 D CB -0.190 40.549 40.800 -0.102 0.000 0.981 231 D HN 0.104 nan 8.370 nan 0.000 0.464 232 L N 1.075 122.135 121.223 -0.271 0.000 2.013 232 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 232 L C 2.330 179.069 176.870 -0.218 0.000 1.073 232 L CA 1.750 56.407 54.840 -0.305 0.000 0.753 232 L CB -0.697 41.082 42.059 -0.467 0.000 0.890 232 L HN 0.039 nan 8.230 nan 0.000 0.432 233 C N -0.334 118.850 119.300 -0.193 0.000 2.440 233 C HA -0.136 4.324 4.460 -0.000 0.000 0.278 233 C C 2.670 177.567 174.990 -0.155 0.000 1.295 233 C CA 0.949 59.858 59.018 -0.181 0.000 1.738 233 C CB -0.903 26.757 27.740 -0.134 0.000 1.987 233 C HN 0.727 nan 8.230 nan 0.000 0.492 234 E N 0.487 120.611 120.200 -0.126 0.000 2.023 234 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 234 E C 2.192 178.720 176.600 -0.120 0.000 1.003 234 E CA 1.491 57.823 56.400 -0.112 0.000 0.809 234 E CB -0.156 29.491 29.700 -0.089 0.000 0.755 234 E HN 0.400 nan 8.360 nan 0.000 0.449 235 M N 0.462 120.012 119.600 -0.083 0.000 2.080 235 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 235 M C 2.561 178.837 176.300 -0.041 0.000 1.068 235 M CA 1.250 56.548 55.300 -0.003 0.000 1.109 235 M CB -1.004 31.611 32.600 0.025 0.000 1.342 235 M HN 0.290 nan 8.290 nan 0.000 0.405 236 L N -0.357 120.800 121.223 -0.110 0.000 2.013 236 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 236 L C 2.628 179.409 176.870 -0.149 0.000 1.073 236 L CA 1.589 56.340 54.840 -0.148 0.000 0.753 236 L CB -1.211 40.662 42.059 -0.310 0.000 0.890 236 L HN 0.404 nan 8.230 nan 0.000 0.432 237 G N -0.677 108.022 108.800 -0.168 0.000 2.418 237 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 237 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 237 G C 1.714 176.511 174.900 -0.171 0.000 1.158 237 G CA 0.827 45.833 45.100 -0.156 0.000 0.771 237 G HN 0.267 nan 8.290 nan 0.000 0.545 238 K N -1.025 119.218 120.400 -0.263 0.000 2.044 238 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 238 K C 1.591 177.922 176.600 -0.448 0.000 1.049 238 K CA 0.808 56.817 56.287 -0.464 0.000 0.945 238 K CB -0.029 31.996 32.500 -0.791 0.000 0.724 238 K HN 0.406 nan 8.250 nan 0.000 0.440 239 Y N -0.910 119.376 120.300 -0.024 0.000 2.481 239 Y HA 0.286 4.835 4.550 -0.000 0.000 0.247 239 Y C 1.726 177.637 175.900 0.017 0.000 1.151 239 Y CA -0.147 57.952 58.100 -0.003 0.000 1.238 239 Y CB 0.144 38.595 38.460 -0.015 0.000 1.179 239 Y HN 0.132 nan 8.280 nan 0.000 0.524 240 G N 0.618 109.481 108.800 0.106 0.000 2.476 240 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 240 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 240 G C 1.774 176.768 174.900 0.157 0.000 1.164 240 G CA 1.717 46.885 45.100 0.113 0.000 0.768 240 G HN 0.453 nan 8.290 nan 0.000 0.560 241 S N 0.737 116.508 115.700 0.118 0.000 2.395 241 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 241 S C 2.534 177.195 174.600 0.103 0.000 1.027 241 S CA 1.439 59.714 58.200 0.125 0.000 0.965 241 S CB -0.237 63.047 63.200 0.138 0.000 0.812 241 S HN 0.403 nan 8.310 nan 0.000 0.482 242 S N 2.374 118.170 115.700 0.159 0.000 2.345 242 S HA 0.200 4.670 4.470 -0.000 0.000 0.219 242 S C 0.862 175.565 174.600 0.171 0.000 1.031 242 S CA 0.430 58.753 58.200 0.205 0.000 0.984 242 S CB -0.595 62.740 63.200 0.226 0.000 0.874 242 S HN 0.355 nan 8.310 nan 0.000 0.451 243 L N 1.998 123.294 121.223 0.121 0.000 2.399 243 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 243 L C 0.725 177.512 176.870 -0.139 0.000 1.114 243 L CA -0.602 54.262 54.840 0.040 0.000 0.804 243 L CB 0.397 42.452 42.059 -0.008 0.000 1.146 243 L HN 0.226 nan 8.230 nan 0.000 0.451 244 E N 0.829 120.838 120.200 -0.319 0.000 2.413 244 E HA -0.110 4.240 4.350 -0.000 0.000 0.263 244 E C 0.411 176.880 176.600 -0.219 0.000 1.015 244 E CA 0.148 56.198 56.400 -0.582 0.000 0.916 244 E CB 0.684 30.136 29.700 -0.413 0.000 0.947 244 E HN 0.411 nan 8.360 nan 0.000 0.440 245 F N 3.308 123.051 119.950 -0.344 0.000 2.095 245 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 245 F C 2.503 178.157 175.800 -0.243 0.000 1.104 245 F CA 2.377 60.257 58.000 -0.199 0.000 1.232 245 F CB -0.706 38.218 39.000 -0.126 0.000 0.987 245 F HN 0.619 nan 8.300 nan 0.000 0.475 246 T N -2.493 111.882 114.554 -0.298 0.000 2.833 246 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 246 T C 1.926 176.410 174.700 -0.361 0.000 1.054 246 T CA 1.524 63.311 62.100 -0.522 0.000 1.135 246 T CB -0.731 68.001 68.868 -0.227 0.000 0.869 246 T HN 0.475 nan 8.240 nan 0.000 0.466 247 E N 0.493 120.567 120.200 -0.209 0.000 2.085 247 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 247 E C 2.109 178.596 176.600 -0.189 0.000 0.994 247 E CA 1.103 57.418 56.400 -0.141 0.000 0.801 247 E CB -0.220 29.412 29.700 -0.113 0.000 0.743 247 E HN 0.581 nan 8.360 nan 0.000 0.453 248 L N 0.567 121.638 121.223 -0.254 0.000 2.109 248 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 248 L C 2.292 178.971 176.870 -0.318 0.000 1.086 248 L CA 0.713 55.406 54.840 -0.246 0.000 0.760 248 L CB -0.053 41.895 42.059 -0.185 0.000 0.910 248 L HN 0.183 nan 8.230 nan 0.000 0.437 249 L N -0.707 120.192 121.223 -0.540 0.000 2.046 249 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 249 L C 2.493 179.283 176.870 -0.133 0.000 1.077 249 L CA 1.783 56.328 54.840 -0.492 0.000 0.747 249 L CB -0.945 40.541 42.059 -0.955 0.000 0.896 249 L HN 0.270 nan 8.230 nan 0.000 0.432 250 T N 0.116 114.644 114.554 -0.042 0.000 2.759 250 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 250 T C 1.845 176.562 174.700 0.028 0.000 1.042 250 T CA 1.111 63.283 62.100 0.119 0.000 1.140 250 T CB -0.133 68.800 68.868 0.109 0.000 0.864 250 T HN 0.032 nan 8.240 nan 0.000 0.455 251 L N 0.782 121.977 121.223 -0.046 0.000 2.093 251 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 251 L C 2.541 179.397 176.870 -0.022 0.000 1.085 251 L CA 1.177 55.988 54.840 -0.049 0.000 0.755 251 L CB -1.053 40.951 42.059 -0.092 0.000 0.904 251 L HN 0.154 nan 8.230 nan 0.000 0.435 252 V N -0.269 119.624 119.914 -0.035 0.000 2.515 252 V HA -0.234 3.885 4.120 -0.000 0.000 0.250 252 V C 2.256 178.391 176.094 0.068 0.000 1.058 252 V CA 1.227 63.515 62.300 -0.019 0.000 1.064 252 V CB -0.672 31.101 31.823 -0.083 0.000 0.675 252 V HN 0.450 nan 8.190 nan 0.000 0.461 253 N N 0.506 119.269 118.700 0.105 0.000 2.069 253 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 253 N C 1.964 177.528 175.510 0.090 0.000 1.031 253 N CA 1.736 54.867 53.050 0.135 0.000 0.852 253 N CB -0.417 38.157 38.487 0.144 0.000 1.018 253 N HN 0.469 nan 8.380 nan 0.000 0.423 254 R N 0.991 121.523 120.500 0.054 0.000 2.073 254 R HA 0.029 4.368 4.340 -0.000 0.000 0.229 254 R C 1.874 178.181 176.300 0.012 0.000 1.120 254 R CA 1.003 57.121 56.100 0.031 0.000 0.967 254 R CB 0.088 30.396 30.300 0.013 0.000 0.862 254 R HN 0.009 nan 8.270 nan 0.000 0.436 255 K N 0.163 120.564 120.400 0.001 0.000 2.009 255 K HA -0.122 4.197 4.320 -0.000 0.000 0.210 255 K C 1.995 178.565 176.600 -0.050 0.000 1.049 255 K CA 1.767 58.035 56.287 -0.032 0.000 0.929 255 K CB -0.270 32.208 32.500 -0.036 0.000 0.714 255 K HN 0.122 nan 8.250 nan 0.000 0.440 256 V N 1.376 121.297 119.914 0.011 0.000 2.379 256 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 256 V C 2.305 178.440 176.094 0.069 0.000 1.044 256 V CA 1.961 64.289 62.300 0.048 0.000 1.036 256 V CB -0.605 31.335 31.823 0.195 0.000 0.664 256 V HN 0.417 nan 8.190 nan 0.000 0.453 257 S N -0.319 115.436 115.700 0.092 0.000 2.595 257 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 257 S C 1.586 176.217 174.600 0.051 0.000 0.974 257 S CA 1.183 59.448 58.200 0.109 0.000 0.942 257 S CB -0.292 62.974 63.200 0.110 0.000 0.766 257 S HN 0.755 nan 8.310 nan 0.000 0.536 258 Q N -0.322 119.465 119.800 -0.022 0.000 2.316 258 Q HA 0.257 4.597 4.340 -0.000 0.000 0.235 258 Q C 0.565 176.472 176.000 -0.155 0.000 0.863 258 Q CA -0.435 55.332 55.803 -0.059 0.000 0.939 258 Q CB 0.367 29.072 28.738 -0.056 0.000 1.108 258 Q HN 0.395 nan 8.270 nan 0.000 0.522 271 G N 2.554 111.363 108.800 0.016 0.000 2.470 271 G HA2 1.075 5.035 3.960 -0.000 0.000 0.320 271 G HA3 1.075 5.035 3.960 -0.000 0.000 0.320 271 G C -0.312 174.600 174.900 0.020 0.000 1.245 271 G CA 0.705 45.822 45.100 0.028 0.000 0.935 271 G HN 1.717 nan 8.290 nan 0.000 0.476 272 K N -0.028 120.386 120.400 0.024 0.000 1.874 272 K HA 1.029 5.349 4.320 -0.000 0.000 0.303 272 K C 0.082 176.714 176.600 0.053 0.000 0.934 272 K CA 0.503 56.795 56.287 0.010 0.000 0.681 272 K CB -0.124 32.346 32.500 -0.050 0.000 3.365 272 K HN 1.481 nan 8.250 nan 0.000 1.184 273 K N 0.642 121.065 120.400 0.039 0.000 2.508 273 K HA 0.687 5.007 4.320 -0.000 0.000 0.260 273 K C -1.166 175.529 176.600 0.159 0.000 0.949 273 K CA -0.300 56.058 56.287 0.119 0.000 0.834 273 K CB 1.579 34.144 32.500 0.109 0.000 1.365 273 K HN 0.791 nan 8.250 nan 0.000 0.437 274 Q N 1.354 121.322 119.800 0.279 0.000 2.290 274 Q HA 0.609 4.949 4.340 -0.000 0.000 0.259 274 Q C -1.351 174.848 176.000 0.331 0.000 0.941 274 Q CA -0.748 55.256 55.803 0.335 0.000 0.912 274 Q CB 1.526 30.514 28.738 0.417 0.000 1.244 274 Q HN 0.453 nan 8.270 nan 0.000 0.441 275 V N 6.909 127.060 119.914 0.395 0.000 2.325 275 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 275 V C -2.234 173.928 176.094 0.114 0.000 1.016 275 V CA -1.755 60.692 62.300 0.244 0.000 0.818 275 V CB 0.945 32.912 31.823 0.239 0.000 1.019 275 V HN 0.807 nan 8.190 nan 0.000 0.434 276 P HA 0.295 nan 4.420 nan 0.000 0.274 276 P C -0.425 176.925 177.300 0.084 0.000 1.260 276 P CA -0.192 62.968 63.100 0.099 0.000 0.793 276 P CB 0.724 32.565 31.700 0.236 0.000 1.048 277 C N 1.259 120.639 119.300 0.133 0.000 3.171 277 C HA 0.878 5.338 4.460 -0.000 0.000 0.308 277 C C -1.818 173.342 174.990 0.283 0.000 1.334 277 C CA -0.476 58.610 59.018 0.112 0.000 1.473 277 C CB 0.248 28.024 27.740 0.059 0.000 1.866 277 C HN 0.585 nan 8.230 nan 0.000 0.465 278 F N 1.994 122.016 119.950 0.121 0.000 2.596 278 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 278 F C -0.589 175.278 175.800 0.111 0.000 1.116 278 F CA -0.739 57.324 58.000 0.104 0.000 0.957 278 F CB 0.761 39.787 39.000 0.043 0.000 1.250 278 F HN 0.824 nan 8.300 nan 0.000 0.444 279 A N 2.466 125.464 122.820 0.297 0.000 2.271 279 A HA 0.688 5.008 4.320 -0.000 0.000 0.317 279 A C -0.621 177.133 177.584 0.284 0.000 1.245 279 A CA -0.546 51.614 52.037 0.204 0.000 0.857 279 A CB 0.938 20.063 19.000 0.208 0.000 1.175 279 A HN 1.000 nan 8.150 nan 0.000 0.512 280 S N 2.356 118.214 115.700 0.264 0.000 2.449 280 S HA 0.613 5.083 4.470 -0.000 0.000 0.310 280 S C 0.103 174.826 174.600 0.205 0.000 1.096 280 S CA -0.487 57.883 58.200 0.283 0.000 1.095 280 S CB 0.519 63.923 63.200 0.341 0.000 1.007 280 S HN 0.622 nan 8.310 nan 0.000 0.474 281 M N 4.823 124.555 119.600 0.221 0.000 2.596 281 M HA 0.360 4.840 4.480 -0.000 0.000 0.364 281 M C -0.702 175.728 176.300 0.216 0.000 1.158 281 M CA -0.093 55.326 55.300 0.198 0.000 0.940 281 M CB 0.405 33.130 32.600 0.208 0.000 1.388 281 M HN 0.456 nan 8.290 nan 0.000 0.522 282 L N 0.253 121.616 121.223 0.233 0.000 2.467 282 L HA 0.150 4.490 4.340 -0.000 0.000 0.270 282 L C 1.386 178.397 176.870 0.235 0.000 1.205 282 L CA 0.228 55.250 54.840 0.303 0.000 0.828 282 L CB 0.574 42.833 42.059 0.333 0.000 1.101 282 L HN 0.353 nan 8.230 nan 0.000 0.479 283 T N -2.514 112.173 114.554 0.221 0.000 3.044 283 T HA 0.297 4.647 4.350 -0.000 0.000 0.260 283 T C 0.330 174.955 174.700 -0.124 0.000 1.019 283 T CA -0.284 61.842 62.100 0.043 0.000 0.921 283 T CB 0.302 69.195 68.868 0.041 0.000 1.053 283 T HN 0.584 nan 8.240 nan 0.000 0.533 284 K N 0.233 120.468 120.400 -0.274 0.000 2.373 284 K HA 0.540 4.860 4.320 -0.000 0.000 0.274 284 K C -1.259 175.238 176.600 -0.172 0.000 1.024 284 K CA -1.183 54.869 56.287 -0.393 0.000 0.867 284 K CB 1.422 33.414 32.500 -0.847 0.000 1.524 284 K HN -0.110 nan 8.250 nan 0.000 0.406 285 K N 1.004 121.340 120.400 -0.107 0.000 2.118 285 K HA 0.393 4.713 4.320 -0.000 0.000 0.264 285 K C -0.783 175.887 176.600 0.115 0.000 1.000 285 K CA -0.515 55.788 56.287 0.026 0.000 0.929 285 K CB 0.747 33.294 32.500 0.077 0.000 1.021 285 K HN 0.300 nan 8.250 nan 0.000 0.463 286 L N 3.607 124.806 121.223 -0.041 0.000 2.342 286 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 286 L C -1.258 175.268 176.870 -0.573 0.000 0.997 286 L CA -0.566 54.154 54.840 -0.201 0.000 0.838 286 L CB 0.795 42.734 42.059 -0.200 0.000 1.224 286 L HN 0.736 nan 8.230 nan 0.000 0.416 287 H N 3.586 122.359 119.070 -0.496 0.000 2.569 287 H HA 0.398 4.954 4.556 -0.000 0.000 0.357 287 H C -0.963 173.861 175.328 -0.840 0.000 1.153 287 H CA -0.167 55.461 56.048 -0.699 0.000 1.193 287 H CB 1.858 31.076 29.762 -0.905 0.000 1.602 287 H HN 0.346 nan 8.280 nan 0.000 0.523 288 F N 2.410 122.205 119.950 -0.258 0.000 2.664 288 F HA 0.259 4.786 4.527 -0.000 0.000 0.322 288 F C -0.601 175.132 175.800 -0.111 0.000 1.324 288 F CA -0.781 57.131 58.000 -0.146 0.000 1.154 288 F CB -0.559 38.391 39.000 -0.083 0.000 1.236 288 F HN 0.354 nan 8.300 nan 0.000 0.532 289 F N 1.367 121.424 119.950 0.178 0.000 2.586 289 F HA 0.223 4.750 4.527 -0.000 0.000 0.344 289 F C -1.171 174.683 175.800 0.089 0.000 1.188 289 F CA -1.834 56.232 58.000 0.110 0.000 1.359 289 F CB -0.432 38.599 39.000 0.051 0.000 1.129 289 F HN 0.100 nan 8.300 nan 0.000 0.609 290 P HA 0.150 nan 4.420 nan 0.000 0.285 290 P C -0.766 176.597 177.300 0.104 0.000 1.282 290 P CA -0.189 62.995 63.100 0.139 0.000 0.778 290 P CB 0.583 32.346 31.700 0.104 0.000 1.222 291 K N 0.000 120.434 120.400 0.057 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.311 56.287 0.040 0.000 0.838 291 K CB 0.000 32.516 32.500 0.027 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543